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

• ChemBase编号: 415318
• 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(c3nn(nn3)C)cc1)CC2
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C16H16N8O2/c1-23-21-13(20-22-23)9-2-4-10(5-3-9)15(26)24-7-6-11-12(8-24)18-16(17)19-14(11)25/h2-5H,6-8H2,1H3,(H3,17,18,19,25)
• InChIKey: ZDBXKSFLFSKJLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.080938
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.5615933
• LogD (pH = 7.4): 0.5714821
• Log P: 0.5799532
• 摩尔折射率: 117.3835 cm^3
• 极化性: 34.596916 Å^3
• 极化表面积: 131.39 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: 2
• Log P: -0.2
• LOG S: -2.91
• 极化表面积: 135.68 Å^2
• 可自由旋转的化学键: 2