5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 121657
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: n1c(c(cnc1N)Cc1cc(c(cc1)OC)OC)N
• Canonical SMILES: COc1cc(ccc1OC)Cc1cnc(nc1N)N
• InChI: InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17)
• InChIKey: LDBTVAXGKYIFHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: diaveridine; 5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
• 别名: 5-(3,4-二甲氧基苄基)-2,4-嘧啶二胺; 敌菌净; 5-(3,4-dimethoxybenzyl)pyrimidine-2,4-diamine; 5-(3,4-Dimethoxybenzyl)-2,4-pyrimidinediamine; Diaveridine

登记号

• CAS号: 5355-16-8
• EC号: 226-333-3
• MDL号: MFCD00057349
• Beilstein号: 258464
• PubChem SID: 24894302; 24869907; 162216010
• PubChem CID: 21453

理论计算性质

• Acid pKa: 17.339434
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.17743787
• LogD (pH = 7.4): 1.2534758
• Log P: 1.4415786
• 摩尔折射率: 75.0462 cm^3
• 极化性: 27.220407 Å^3
• 极化表面积: 96.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• RTECS编号: UV8142000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 2
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

药理学性质

• 相关基因信息: rat ... Dhfr(24312)

产品相关信息

• 纯度: ≥99.0% (TLC)
• 级别: VETRANAL™, analytical standard
• 应用领域: Analgesic; Anthelmintic; Antibacterial; Antiinflammatory; Antiprotozoal; Antipyretic
• Empirical Formula (Hill Notation): C13H16N4O2

详细说明

Sigma Aldrich - 46174

法律信息
VETRANAL 商标 Sigma-Aldrich Co. LLC

参考文献

• Falco, E.A. et al., J.A.C.S., 1951, 73, 3758, (synth)
• Brossi, A. et al., J. Med. Chem., 1971, 14, 58; 462, (synth, pharmacol)
• Koetzle, T.F. et al., Acta Cryst. B, 1978, 34, 323, (struct)
• Blaney, J.M. et al., J. Med. Chem., 1979, 22, 614, (synth, props)
• Calas, M. et al., Eur. J. Med. Chem. (Chim. Ther.), 1982, 17, 497, (synth, props)
• Martindale, The Extra Pharmacopoeia, 30th edn., Pharmaceutical Press, 1993, 511