N-(isoquinolin-5-ylmethyl)-N,6-dimethyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 582923
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: c1(c(=O)n2c(nc1)cccc2C)C(=O)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1cnc2n(c1=O)c(C)ccc2)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C21H18N4O2/c1-14-5-3-8-19-23-12-18(21(27)25(14)19)20(26)24(2)13-16-7-4-6-15-11-22-10-9-17(15)16/h3-12H,13H2,1-2H3
• InChIKey: BJXZSMLYXGEUKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N,6-dimethyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N,6-dimethyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-(5-isoquinolinylmethyl)-N,6-dimethyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3545101
• LogD (pH = 7.4): 1.4624501
• Log P: 1.464069
• 摩尔折射率: 105.344 cm^3
• 极化性: 40.000412 Å^3
• 极化表面积: 65.87 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: 0
• Log P: 1.27
• LOG S: -2.9
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 3