7-(1-methylpiperidine-3-carbonyl)-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 422825
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)C1CN(CCC1)C)CC2
• Canonical SMILES: CN1CCCC(C1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C20H24N4O2/c1-23-10-5-8-15(12-23)20(26)24-11-9-16-17(13-24)21-18(22-19(16)25)14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-13H2,1H3,(H,21,22,25)
• InChIKey: MBWXLMGEALDSOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-methylpiperidine-3-carbonyl)-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(1-methylpiperidine-3-carbonyl)-2-phenyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(1-methylpiperidin-3-yl)carbonyl]-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.746919
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.233524
• LogD (pH = 7.4): -0.6822523
• Log P: 0.4192332
• 摩尔折射率: 101.5788 cm^3
• 极化性: 38.34061 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.56
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2