N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-6-methoxypyrimidin-4-amine

• ChemBase编号: 565570
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: [nH]1c(c(c2c1ccc(c2)CNc1ncnc(c1)OC)C)C
• Canonical SMILES: COc1ncnc(c1)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C16H18N4O/c1-10-11(2)20-14-5-4-12(6-13(10)14)8-17-15-7-16(21-3)19-9-18-15/h4-7,9,20H,8H2,1-3H3,(H,17,18,19)
• InChIKey: MBNSQWKLPHEZAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-6-methoxypyrimidin-4-amine
• IUPAC传统名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-6-methoxypyrimidin-4-amine
• 别名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-6-methoxypyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.439941
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0029743
• LogD (pH = 7.4): 3.0887613
• Log P: 3.089975
• 摩尔折射率: 85.8963 cm^3
• 极化性: 32.364918 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.54
• LOG S: -4.28
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 4