N-(2-methoxyethyl)-6-methyl-4-oxo-N-(pyridin-4-ylmethyl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 753716
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(c(=O)n2c(nc1)cccc2C)C(=O)N(Cc1ccncc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cnc2n(c1=O)c(C)ccc2)Cc1ccncc1
• InChI: InChI=1S/C19H20N4O3/c1-14-4-3-5-17-21-12-16(19(25)23(14)17)18(24)22(10-11-26-2)13-15-6-8-20-9-7-15/h3-9,12H,10-11,13H2,1-2H3
• InChIKey: NEWSTANCIRAOLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-6-methyl-4-oxo-N-(pyridin-4-ylmethyl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-6-methyl-4-oxo-N-(pyridin-4-ylmethyl)pyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-(2-methoxyethyl)-6-methyl-4-oxo-N-(pyridin-4-ylmethyl)-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): 0.3180161
• LogD (pH = 7.4): 0.42599723
• Log P: 0.42761678
• 摩尔折射率: 99.9373 cm^3
• 极化性: 36.87799 Å^3
• 极化表面积: 75.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.06
• LOG S: -1.83
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6