2,4-diamino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-1-ium

• ChemBase编号: 2826
• 分子式: C14H19N4O3+
• 平均质量: 291.32566
• 单一同位素质量: 291.14571549
• SMILES: [nH+]1c(N)nc(N)c(c1)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(Cc2c[nH+]c(nc2N)N)cc(c1OC)OC
• InChI: InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)/p+1
• InChIKey: IEDVJHCEMCRBQM-UHFFFAOYSA-O

名称和登记号

名称

• IUPAC标准名: 2,4-diamino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-1-ium
• IUPAC传统名: 2,4-diamino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-1-ium
• 别名: 2,4-Diamino-5-(3,4,5-Trimethoxy-Benzyl)-Pyrimidin-1-Ium

登记号

• PubChem SID: 160966274; 46508671
• PubChem CID: 446998

理论计算性质

JChem

• Acid pKa: 17.334406
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.020083463
• LogD (pH = 7.4): 1.0960962
• Log P: 1.2839073
• 摩尔折射率: 81.6702 cm^3
• 极化性: 30.000452 Å^3
• 极化表面积: 106.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.03
• LOG S: -3.06
• 溶解度: 2.83e-01 g/l

详细说明

DrugBank - DB03125

Drug information: experimental