N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-4-oxo-N-(pyridin-2-ylmethyl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 442332
• 分子式: C30H24N4O5
• 平均质量: 520.53536
• 单一同位素质量: 520.17466989
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N(Cc1cc(OCc2cc3c(OCO3)cc2)ccc1)Cc1ncccc1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2)N(Cc1ccccn1)Cc1cccc(c1)OCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H24N4O5/c35-29(25-16-32-28-9-2-4-13-34(28)30(25)36)33(18-23-7-1-3-12-31-23)17-21-6-5-8-24(14-21)37-19-22-10-11-26-27(15-22)39-20-38-26/h1-16H,17-20H2
• InChIKey: ALJCAUREFOULGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-4-oxo-N-(pyridin-2-ylmethyl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-4-oxo-N-(pyridin-2-ylmethyl)pyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[3-(1,3-benzodioxol-5-ylmethoxy)benzyl]-4-oxo-N-(2-pyridinylmethyl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.2508402
• LogD (pH = 7.4): 3.2682726
• Log P: 3.2684999
• 摩尔折射率: 144.0078 cm^3
• 极化性: 54.81683 Å^3
• 极化表面积: 93.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.42
• LOG S: -2.43
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 8