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

• ChemBase编号: 403179
• 分子式: C16H15N7O2
• 平均质量: 337.336
• 单一同位素质量: 337.12872276
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)C(n1nnnc1)c1ccccc1)CC2
• Canonical SMILES: O=C(C(n1cnnn1)c1ccccc1)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C16H15N7O2/c24-15-12-6-7-22(8-13(12)17-9-18-15)16(25)14(23-10-19-20-21-23)11-4-2-1-3-5-11/h1-5,9-10,14H,6-8H2,(H,17,18,24)
• InChIKey: IFPLJIVXSZOKMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.365081
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5545509
• LogD (pH = 7.4): -0.55863625
• Log P: -0.5544913
• 摩尔折射率: 102.1789 cm^3
• 极化性: 33.07779 Å^3
• 极化表面积: 105.37 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: 6
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.14
• 极化表面积: 109.66 Å^2
• 可自由旋转的化学键: 3