N-(isoquinolin-5-ylmethyl)-N-methyl-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase编号: 792865
• 分子式: C20H17N5
• 平均质量: 327.38248
• 单一同位素质量: 327.14839557
• SMILES: c1(nc(c2cnccc2)ccn1)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: CN(c1nccc(n1)c1cccnc1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C20H17N5/c1-25(14-17-5-2-4-15-12-22-10-7-18(15)17)20-23-11-8-19(24-20)16-6-3-9-21-13-16/h2-13H,14H2,1H3
• InChIKey: CRARDODWMQJINB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N-methyl-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N-methyl-4-(pyridin-3-yl)pyrimidin-2-amine
• 别名: N-(5-isoquinolinylmethyl)-N-methyl-4-(3-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.013721
• LogD (pH = 7.4): 3.146304
• Log P: 3.148246
• 摩尔折射率: 98.6101 cm^3
• 极化性: 39.726814 Å^3
• 极化表面积: 54.8 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: 4
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.24
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 4