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

• ChemBase编号: 383359
• 分子式: C29H28FN3O3
• 平均质量: 485.5493232
• 单一同位素质量: 485.21146999
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N(Cc1ccc(cc1)OCCc1c(F)cccc1)C1CCCC1
• Canonical SMILES: Fc1ccccc1CCOc1ccc(cc1)CN(C(=O)c1cnc2n(c1=O)cccc2)C1CCCC1
• InChI: InChI=1S/C29H28FN3O3/c30-26-10-4-1-7-22(26)16-18-36-24-14-12-21(13-15-24)20-33(23-8-2-3-9-23)29(35)25-19-31-27-11-5-6-17-32(27)28(25)34/h1,4-7,10-15,17,19,23H,2-3,8-9,16,18,20H2
• InChIKey: FTHJDYCCVOSAPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-({4-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-N-({4-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-cyclopentyl-N-{4-[2-(2-fluorophenyl)ethoxy]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): 4.843058
• LogD (pH = 7.4): 4.843059
• Log P: 4.843059
• 摩尔折射率: 137.692 cm^3
• 极化性: 51.715652 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.15
• LOG S: -6.58
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 8