N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 588103
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(=O)c(C(=O)NC(C2CC2)c2nccc(c2)C)cnc2n1c(ccc2)C
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)NC(=O)c1cnc2n(c1=O)c(C)ccc2
• InChI: InChI=1S/C20H20N4O2/c1-12-8-9-21-16(10-12)18(14-6-7-14)23-19(25)15-11-22-17-5-3-4-13(2)24(17)20(15)26/h3-5,8-11,14,18H,6-7H2,1-2H3,(H,23,25)
• InChIKey: RLELBUDUZBWFOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.624087
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7624803
• LogD (pH = 7.4): 1.8372911
• Log P: 1.838343
• 摩尔折射率: 100.2034 cm^3
• 极化性: 37.209236 Å^3
• 极化表面积: 74.66 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: 1
• Log P: 1.24
• LOG S: -1.5
• 极化表面积: 76.36 Å^2
• 可自由旋转的化学键: 4