N-(isoquinolin-5-ylmethyl)-N,2-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 562930
• 分子式: C19H21N5
• 平均质量: 319.40354
• 单一同位素质量: 319.1796957
• SMILES: c1(c2c(nc(n1)C)CNCC2)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: Cc1nc(N(Cc2cccc3c2ccnc3)C)c2c(n1)CNCC2
• InChI: InChI=1S/C19H21N5/c1-13-22-18-11-21-9-7-17(18)19(23-13)24(2)12-15-5-3-4-14-10-20-8-6-16(14)15/h3-6,8,10,21H,7,9,11-12H2,1-2H3
• InChIKey: MQBHUPDAJTYXBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N,2-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N,2-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-(isoquinolin-5-ylmethyl)-N,2-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14613701
• LogD (pH = 7.4): 1.991301
• Log P: 2.5914686
• 摩尔折射率: 97.0301 cm^3
• 极化性: 37.601604 Å^3
• 极化表面积: 53.94 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: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -1.96
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 3