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

• ChemBase编号: 818895
• 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)c1ccccc1)CN(C(=O)CCn1nnnc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccccc1)CCn1cnnn1
• InChI: InChI=1S/C17H17N7O2/c25-15(7-9-24-11-18-21-22-24)23-8-6-13-14(10-23)19-16(20-17(13)26)12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,19,20,26)
• InChIKey: DQSMFFOLRVAFKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.006045
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.35115668
• LogD (pH = 7.4): -0.36043683
• Log P: -0.35103482
• 摩尔折射率: 107.6814 cm^3
• 极化性: 34.900116 Å^3
• 极化表面积: 105.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.57
• 极化表面积: 109.66 Å^2
• 可自由旋转的化学键: 4