N-[2-(2-methyl-1H-indol-3-yl)ethyl]-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase编号: 547460
• 分子式: C20H19N5
• 平均质量: 329.39836
• 单一同位素质量: 329.16404563
• SMILES: [nH]1c(c(c2c1cccc2)CCNc1nc(c2cnccc2)ccn1)C
• Canonical SMILES: Cc1[nH]c2c(c1CCNc1nccc(n1)c1cccnc1)cccc2
• InChI: InChI=1S/C20H19N5/c1-14-16(17-6-2-3-7-19(17)24-14)8-11-22-20-23-12-9-18(25-20)15-5-4-10-21-13-15/h2-7,9-10,12-13,24H,8,11H2,1H3,(H,22,23,25)
• InChIKey: QIMAGHHFUKZHHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methyl-1H-indol-3-yl)ethyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(2-methyl-1H-indol-3-yl)ethyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• 别名: N-[2-(2-methyl-1H-indol-3-yl)ethyl]-4-(3-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.565379
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3013473
• LogD (pH = 7.4): 3.3278134
• Log P: 3.3281605
• 摩尔折射率: 101.0732 cm^3
• 极化性: 39.99878 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.26
• LOG S: -4.86
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 5