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

• ChemBase编号: 841807
• 分子式: C13H17N7O2
• 平均质量: 303.31978
• 单一同位素质量: 303.14437282
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)CCc1nc([nH]n1)N)CC2
• Canonical SMILES: Nc1[nH]nc(n1)CCC(=O)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C13H17N7O2/c1-7-15-9-6-20(5-4-8(9)12(22)16-7)11(21)3-2-10-17-13(14)19-18-10/h2-6H2,1H3,(H,15,16,22)(H3,14,17,18,19)
• InChIKey: PQHNNUMSSPJRSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.386194
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.2021008
• LogD (pH = 7.4): -1.2117348
• Log P: -1.1697661
• 摩尔折射率: 81.3032 cm^3
• 极化性: 29.2079 Å^3
• 极化表面积: 129.36 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: 5
• 质子供体: 3
• Log P: -1.2
• LOG S: -1.7
• 极化表面积: 133.65 Å^2
• 可自由旋转的化学键: 3