4-oxo-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 602539
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N(Cc1c(n(nc1C)C)C)C(C)C
• Canonical SMILES: CC(N(C(=O)c1cnc2n(c1=O)cccc2)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C19H23N5O2/c1-12(2)24(11-16-13(3)21-22(5)14(16)4)19(26)15-10-20-17-8-6-7-9-23(17)18(15)25/h6-10,12H,11H2,1-5H3
• InChIKey: OLCDKHRKFHVQRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-isopropyl-4-oxo-N-[(trimethylpyrazol-4-yl)methyl]pyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-isopropyl-4-oxo-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-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): 1.020296
• LogD (pH = 7.4): 1.0223404
• Log P: 1.0223665
• 摩尔折射率: 113.0436 cm^3
• 极化性: 37.335033 Å^3
• 极化表面积: 70.8 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: 0
• Log P: -0.06
• LOG S: -3.04
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 4