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

• ChemBase编号: 514870
• 分子式: C16H16N8O2
• 平均质量: 352.35064
• 单一同位素质量: 352.13962179
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)c1ccc(Cn3nnnc3)cc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C16H16N8O2/c17-16-19-13-8-23(6-5-12(13)14(25)20-16)15(26)11-3-1-10(2-4-11)7-24-9-18-21-22-24/h1-4,9H,5-8H2,(H3,17,19,20,25)
• InChIKey: XRNBHTRGIMYLHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.080939
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.8329153
• LogD (pH = 7.4): -0.8227294
• Log P: -0.81452817
• 摩尔折射率: 106.8945 cm^3
• 极化性: 33.95424 Å^3
• 极化表面积: 131.39 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: 2
• Log P: -0.67
• LOG S: -2.51
• 极化表面积: 135.68 Å^2
• 可自由旋转的化学键: 3