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

• ChemBase编号: 751764
• 分子式: C16H15N7O3
• 平均质量: 353.3354
• 单一同位素质量: 353.12363738
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)c1c(cc(n3nnnc3)cc1)O)CC2
• Canonical SMILES: Oc1cc(ccc1C(=O)N1CCc2c(C1)nc([nH]c2=O)C)n1cnnn1
• InChI: InChI=1S/C16H15N7O3/c1-9-18-13-7-22(5-4-11(13)15(25)19-9)16(26)12-3-2-10(6-14(12)24)23-8-17-20-21-23/h2-3,6,8,24H,4-5,7H2,1H3,(H,18,19,25)
• InChIKey: WNGZRAKQYSSAMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.970187
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.25968048
• LogD (pH = 7.4): -0.3614509
• Log P: -0.2582293
• 摩尔折射率: 94.9223 cm^3
• 极化性: 34.169052 Å^3
• 极化表面积: 125.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.72
• LOG S: -1.89
• 极化表面积: 129.89 Å^2
• 可自由旋转的化学键: 2