N-cyclopropyl-4-oxo-N-(3-phenylprop-2-yn-1-yl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 418133
• 分子式: C21H17N3O2
• 平均质量: 343.37858
• 单一同位素质量: 343.1320768
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N(C1CC1)CC#Cc1ccccc1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2)N(C1CC1)CC#Cc1ccccc1
• InChI: InChI=1S/C21H17N3O2/c25-20(18-15-22-19-10-4-5-13-24(19)21(18)26)23(17-11-12-17)14-6-9-16-7-2-1-3-8-16/h1-5,7-8,10,13,15,17H,11-12,14H2
• InChIKey: NEZZDYZSRAZVSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4296002
• LogD (pH = 7.4): 2.4296005
• Log P: 2.4296005
• 摩尔折射率: 98.0747 cm^3
• 极化性: 37.078278 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.43
• LOG S: -2.08
• 极化表面积: 54.68 Å^2
• 可自由旋转的化学键: 5