2-methyl-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: 688475
• 分子式: C17H17N7O2
• 平均质量: 351.36258
• 单一同位素质量: 351.14437282
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)C(n1nnnc1)c1ccccc1)CC2
• Canonical SMILES: O=C(C(n1cnnn1)c1ccccc1)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C17H17N7O2/c1-11-19-14-9-23(8-7-13(14)16(25)20-11)17(26)15(24-10-18-21-22-24)12-5-3-2-4-6-12/h2-6,10,15H,7-9H2,1H3,(H,19,20,25)
• InChIKey: OHQVBMYUVUJTQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-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: 2-methyl-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: 2-methyl-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: 9.222164
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.50586903
• LogD (pH = 7.4): -0.5115393
• Log P: -0.5057926
• 摩尔折射率: 106.6694 cm^3
• 极化性: 34.907944 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: 1.17
• LOG S: -2.76
• 极化表面积: 109.66 Å^2
• 可自由旋转的化学键: 3