N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-5-methylpyrimidin-2-amine

• ChemBase编号: 581596
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: c1(ncc(cn1)C)NCCSCc1oc(cc1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)CSCCNc1ncc(cn1)C)C
• InChI: InChI=1S/C15H22N4OS/c1-12-8-17-15(18-9-12)16-6-7-21-11-14-5-4-13(20-14)10-19(2)3/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,16,17,18)
• InChIKey: PIVRMVVDOIGTLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-5-methylpyrimidin-2-amine
• IUPAC传统名: N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-5-methylpyrimidin-2-amine
• 别名: N-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}-5-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.132341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6415051
• LogD (pH = 7.4): 1.1310759
• Log P: 1.8935224
• 摩尔折射率: 90.6561 cm^3
• 极化性: 33.53501 Å^3
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -2.33
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 8