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

• ChemBase编号: 422904
• 分子式: C17H17N7O3
• 平均质量: 367.36198
• 单一同位素质量: 367.13928744
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)COc1ccc(n3nnnc3)cc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)C)COc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C17H17N7O3/c1-11-19-15-8-23(7-6-14(15)17(26)20-11)16(25)9-27-13-4-2-12(3-5-13)24-10-18-21-22-24/h2-5,10H,6-9H2,1H3,(H,19,20,26)
• InChIKey: OIUGIAKLYKJSIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-{2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]acetyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-methyl-7-{2-[4-(1,2,3,4-tetrazol-1-yl)phenoxy]acetyl}-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-methyl-7-{[4-(1H-tetrazol-1-yl)phenoxy]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: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.9420133
• LogD (pH = 7.4): -0.94768155
• Log P: -0.9419348
• 摩尔折射率: 98.233 cm^3
• 极化性: 36.26849 Å^3
• 极化表面积: 114.6 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: 7
• 质子供体: 1
• Log P: -0.06
• LOG S: -3.14
• 极化表面积: 118.89 Å^2
• 可自由旋转的化学键: 4