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

• ChemBase编号: 335143
• 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)c1cc(n3nnnc3C)ccc1)CC2
• Canonical SMILES: Cc1nc2CN(CCc2c(=O)[nH]1)C(=O)c1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C17H17N7O2/c1-10-18-15-9-23(7-6-14(15)16(25)19-10)17(26)12-4-3-5-13(8-12)24-11(2)20-21-22-24/h3-5,8H,6-7,9H2,1-2H3,(H,18,19,25)
• InChIKey: YDWJEAAWJOAYCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.222159
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.48167476
• LogD (pH = 7.4): -0.48734593
• Log P: -0.4815992
• 摩尔折射率: 97.3821 cm^3
• 极化性: 35.27262 Å^3
• 极化表面积: 105.37 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: 6
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.72
• 极化表面积: 109.66 Å^2
• 可自由旋转的化学键: 2