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

• ChemBase编号: 719016
• 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)CN1CCCCC1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccccc1)CN1CCCCC1
• InChI: InChI=1S/C20H24N4O2/c25-18(14-23-10-5-2-6-11-23)24-12-9-16-17(13-24)21-19(22-20(16)26)15-7-3-1-4-8-15/h1,3-4,7-8H,2,5-6,9-14H2,(H,21,22,26)
• InChIKey: YEKAUHPMAVAUES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.034278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2058175
• LogD (pH = 7.4): 0.5225026
• Log P: 0.83958596
• 摩尔折射率: 101.5775 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.1
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3