N2-[(2,3-dimethyl-1H-indol-5-yl)methyl]-5-methylpyrimidine-2,4-diamine

• ChemBase编号: 835601
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: n1c(c(cnc1NCc1cc2c(c([nH]c2cc1)C)C)C)N
• Canonical SMILES: Nc1nc(NCc2ccc3c(c2)c(C)c([nH]3)C)ncc1C
• InChI: InChI=1S/C16H19N5/c1-9-7-18-16(21-15(9)17)19-8-12-4-5-14-13(6-12)10(2)11(3)20-14/h4-7,20H,8H2,1-3H3,(H3,17,18,19,21)
• InChIKey: QBLWJFAZOGKHRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[(2,3-dimethyl-1H-indol-5-yl)methyl]-5-methylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[(2,3-dimethyl-1H-indol-5-yl)methyl]-5-methylpyrimidine-2,4-diamine
• 别名: N~2~-[(2,3-dimethyl-1H-indol-5-yl)methyl]-5-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.444063
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7803545
• LogD (pH = 7.4): 2.8517716
• Log P: 3.0164704
• 摩尔折射率: 88.8072 cm^3
• 极化性: 32.758842 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: 2.02
• LOG S: -2.98
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 3