N-[(2-chlorophenyl)methyl]-4-oxo-N-(prop-2-en-1-yl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 717149
• 分子式: C19H16ClN3O2
• 平均质量: 353.80224
• 单一同位素质量: 353.09310445
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N(Cc1c(Cl)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cnc2n(c1=O)cccc2)Cc1ccccc1Cl
• InChI: InChI=1S/C19H16ClN3O2/c1-2-10-22(13-14-7-3-4-8-16(14)20)18(24)15-12-21-17-9-5-6-11-23(17)19(15)25/h2-9,11-12H,1,10,13H2
• InChIKey: NWUBEYKXZDUSJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-4-oxo-N-(prop-2-en-1-yl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-4-oxo-N-(prop-2-en-1-yl)pyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-allyl-N-(2-chlorobenzyl)-4-oxo-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): 2.8254862
• LogD (pH = 7.4): 2.8254864
• Log P: 2.8254864
• 摩尔折射率: 99.1991 cm^3
• 极化性: 36.860317 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: 2.04
• LOG S: -3.52
• 极化表面积: 54.68 Å^2
• 可自由旋转的化学键: 5