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

• ChemBase编号: 585483
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)CN1CCCCCC1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccccc1)CN1CCCCCC1
• InChI: InChI=1S/C21H26N4O2/c26-19(15-24-11-6-1-2-7-12-24)25-13-10-17-18(14-25)22-20(23-21(17)27)16-8-4-3-5-9-16/h3-5,8-9H,1-2,6-7,10-15H2,(H,22,23,27)
• InChIKey: ZHVWQMBCFPCYCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.084909
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.178746
• LogD (pH = 7.4): 0.5838245
• Log P: 1.2162672
• 摩尔折射率: 106.1785 cm^3
• 极化性: 40.181244 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.69
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3