N-[(4-fluorophenyl)methyl]-9-hydroxy-N-(1-methoxypropan-2-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 548509
• 分子式: C20H20FN3O4
• 平均质量: 385.3889032
• 单一同位素质量: 385.14378436
• SMILES: c1(c(=O)n2c(nc1)c(ccc2)O)C(=O)N(Cc1ccc(F)cc1)C(COC)C
• Canonical SMILES: COCC(N(C(=O)c1cnc2n(c1=O)cccc2O)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C20H20FN3O4/c1-13(12-28-2)24(11-14-5-7-15(21)8-6-14)20(27)16-10-22-18-17(25)4-3-9-23(18)19(16)26/h3-10,13,25H,11-12H2,1-2H3
• InChIKey: RXXKDAASRUFUTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-9-hydroxy-N-(1-methoxypropan-2-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-9-hydroxy-N-(1-methoxypropan-2-yl)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-(4-fluorobenzyl)-9-hydroxy-N-(2-methoxy-1-methylethyl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.421219
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7556169
• LogD (pH = 7.4): 1.751554
• Log P: 1.7556691
• 摩尔折射率: 102.8777 cm^3
• 极化性: 38.112926 Å^3
• 极化表面积: 82.44 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: 1
• Log P: 1.13
• LOG S: -2.98
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6