2-phenyl-7-[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: 427210
• 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)c1ccccc1)CN(C(=O)Cn1nnnc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccccc1)Cn1cnnn1
• InChI: InChI=1S/C16H15N7O2/c24-14(9-23-10-17-20-21-23)22-7-6-12-13(8-22)18-15(19-16(12)25)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,18,19,25)
• InChIKey: AWKLXXDWIWFGHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.006044
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.58816916
• LogD (pH = 7.4): -0.59744954
• Log P: -0.58804756
• 摩尔折射率: 102.982 cm^3
• 极化性: 33.069714 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: 0.82
• LOG S: -2.36
• 极化表面积: 109.66 Å^2
• 可自由旋转的化学键: 3