N-cyclopentyl-N-({3-[(4-fluorophenyl)methoxy]phenyl}methyl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 439895
• 分子式: C28H26FN3O3
• 平均质量: 471.5227432
• 单一同位素质量: 471.19581993
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N(Cc1cc(OCc2ccc(F)cc2)ccc1)C1CCCC1
• Canonical SMILES: Fc1ccc(cc1)COc1cccc(c1)CN(C(=O)c1cnc2n(c1=O)cccc2)C1CCCC1
• InChI: InChI=1S/C28H26FN3O3/c29-22-13-11-20(12-14-22)19-35-24-9-5-6-21(16-24)18-32(23-7-1-2-8-23)28(34)25-17-30-26-10-3-4-15-31(26)27(25)33/h3-6,9-17,23H,1-2,7-8,18-19H2
• InChIKey: XQRDIOAVRURMBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-({3-[(4-fluorophenyl)methoxy]phenyl}methyl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-N-({3-[(4-fluorophenyl)methoxy]phenyl}methyl)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-cyclopentyl-N-{3-[(4-fluorobenzyl)oxy]benzyl}-4-oxo-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): 4.554397
• LogD (pH = 7.4): 4.5543976
• Log P: 4.5543976
• 摩尔折射率: 132.937 cm^3
• 极化性: 49.947002 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.82
• LOG S: -6.25
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7