2-methyl-4-oxo-N-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

• ChemBase编号: 692121
• 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)Nc1nnn(c1)C(C)C)C2
• Canonical SMILES: Cc1nc2CN(Cc2c(=O)[nH]1)C(=O)Nc1nnn(c1)C(C)C
• InChI: InChI=1S/C13H17N7O2/c1-7(2)20-6-11(17-18-20)16-13(22)19-4-9-10(5-19)14-8(3)15-12(9)21/h6-7H,4-5H2,1-3H3,(H,16,22)(H,14,15,21)
• InChIKey: MPTQSOZJCDEDBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-oxo-N-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(1-isopropyl-1,2,3-triazol-4-yl)-2-methyl-4-oxo-3H,5H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• 别名: N-(1-isopropyl-1H-1,2,3-triazol-4-yl)-2-methyl-4-oxo-3,4,5,7-tetrahydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.1788845
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.46248215
• LogD (pH = 7.4): -0.4687559
• Log P: -0.46240023
• 摩尔折射率: 92.4541 cm^3
• 极化性: 29.134007 Å^3
• 极化表面积: 104.51 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: 5
• 质子供体: 2
• Log P: -1.06
• LOG S: -1.82
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 2