N-[(5-chloro-2-propoxyphenyl)methyl]-9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 651694
• 分子式: C19H18ClN3O4
• 平均质量: 387.81692
• 单一同位素质量: 387.09858375
• SMILES: n12c(=O)c(cnc1c(ccc2)O)C(=O)NCc1c(ccc(c1)Cl)OCCC
• Canonical SMILES: CCCOc1ccc(cc1CNC(=O)c1cnc2n(c1=O)cccc2O)Cl
• InChI: InChI=1S/C19H18ClN3O4/c1-2-8-27-16-6-5-13(20)9-12(16)10-22-18(25)14-11-21-17-15(24)4-3-7-23(17)19(14)26/h3-7,9,11,24H,2,8,10H2,1H3,(H,22,25)
• InChIKey: SNAICWNCYKUNOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-propoxyphenyl)methyl]-9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(5-chloro-2-propoxyphenyl)methyl]-9-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-(5-chloro-2-propoxybenzyl)-9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.23639
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3453157
• LogD (pH = 7.4): 2.3391132
• Log P: 2.3453953
• 摩尔折射率: 102.8429 cm^3
• 极化性: 38.44667 Å^3
• 极化表面积: 91.23 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: 2
• Log P: 2.4
• LOG S: -4.08
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6