N-[(8-methoxyquinolin-5-yl)methyl]-N,6-dimethyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 850763
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: c1(c(=O)n2c(nc1)cccc2C)C(=O)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)c1cnc2n(c1=O)c(C)ccc2)C
• InChI: InChI=1S/C22H20N4O3/c1-14-6-4-8-19-24-12-17(22(28)26(14)19)21(27)25(2)13-15-9-10-18(29-3)20-16(15)7-5-11-23-20/h4-12H,13H2,1-3H3
• InChIKey: HQNMCLMGPCRBOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N,6-dimethyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N,6-dimethyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[(8-methoxyquinolin-5-yl)methyl]-N,6-dimethyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6918125
• LogD (pH = 7.4): 1.6922426
• Log P: 1.6922481
• 摩尔折射率: 111.4352 cm^3
• 极化性: 42.521084 Å^3
• 极化表面积: 75.1 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: 5
• 质子供体: 0
• Log P: 1.15
• LOG S: -3.01
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4