N4-[(2,3-dimethyl-1H-indol-5-yl)methyl]-6-methylpyrimidine-2,4-diamine

• ChemBase编号: 334915
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: [nH]1c(c(c2c1ccc(c2)CNc1nc(nc(c1)C)N)C)C
• Canonical SMILES: Cc1cc(NCc2ccc3c(c2)c(C)c([nH]3)C)nc(n1)N
• InChI: InChI=1S/C16H19N5/c1-9-6-15(21-16(17)19-9)18-8-12-4-5-14-13(7-12)10(2)11(3)20-14/h4-7,20H,8H2,1-3H3,(H3,17,18,19,21)
• InChIKey: WCBAOYIKTPEOHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(2,3-dimethyl-1H-indol-5-yl)methyl]-6-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[(2,3-dimethyl-1H-indol-5-yl)methyl]-6-methylpyrimidine-2,4-diamine
• 别名: N~4~-[(2,3-dimethyl-1H-indol-5-yl)methyl]-6-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.924055
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7773388
• LogD (pH = 7.4): 1.8656048
• Log P: 2.6344192
• 摩尔折射率: 88.3575 cm^3
• 极化性: 32.75765 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.49
• LOG S: -4.23
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 3