5,7-dimethyl-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

• ChemBase编号: 675021
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: n12c(nnc1C(=O)NCCNc1nccc(c1)C)nc(cc2C)C
• Canonical SMILES: Cc1ccnc(c1)NCCNC(=O)c1nnc2n1c(C)cc(n2)C
• InChI: InChI=1S/C16H19N7O/c1-10-4-5-17-13(8-10)18-6-7-19-15(24)14-21-22-16-20-11(2)9-12(3)23(14)16/h4-5,8-9H,6-7H2,1-3H3,(H,17,18)(H,19,24)
• InChIKey: MELFSYPBRNOHMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• IUPAC传统名: 5,7-dimethyl-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• 别名: 5,7-dimethyl-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.263895
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.562523
• LogD (pH = 7.4): -0.49966657
• Log P: -0.20565853
• 摩尔折射率: 95.6799 cm^3
• 极化性: 33.224083 Å^3
• 极化表面积: 97.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.63
• 极化表面积: 97.1 Å^2
• 可自由旋转的化学键: 5