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

• ChemBase编号: 838768
• 分子式: C30H25FN4O3
• 平均质量: 508.5429032
• 单一同位素质量: 508.1910689
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CCOc1cccc(c1)CN(C(=O)c1cnc2n(c1=O)cccc2)Cc1ccncc1
• InChI: InChI=1S/C30H25FN4O3/c31-25-9-7-22(8-10-25)13-17-38-26-5-3-4-24(18-26)21-34(20-23-11-14-32-15-12-23)29(36)27-19-33-28-6-1-2-16-35(28)30(27)37/h1-12,14-16,18-19H,13,17,20-21H2
• InChIKey: OQVJWRCQRKSLNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-4-oxo-N-(pyridin-4-ylmethyl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-4-oxo-N-(pyridin-4-ylmethyl)pyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-{3-[2-(4-fluorophenyl)ethoxy]benzyl}-4-oxo-N-(4-pyridinylmethyl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8855603
• LogD (pH = 7.4): 3.9935381
• Log P: 3.9951577
• 摩尔折射率: 143.7345 cm^3
• 极化性: 53.76855 Å^3
• 极化表面积: 75.1 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.33
• LOG S: -5.57
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 9