5,7-dimethyl-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

• ChemBase编号: 451291
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: n12c(nnc1C(=O)NCC(N1CCOCC1)c1ncccc1)nc(cc2C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)nnc2C(=O)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C19H23N7O2/c1-13-11-14(2)26-17(23-24-19(26)22-13)18(27)21-12-16(15-5-3-4-6-20-15)25-7-9-28-10-8-25/h3-6,11,16H,7-10,12H2,1-2H3,(H,21,27)
• InChIKey: RPFHZMFJJIWRDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.25451
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8306521
• LogD (pH = 7.4): -0.77081126
• Log P: -0.7699911
• 摩尔折射率: 106.9717 cm^3
• 极化性: 39.17591 Å^3
• 极化表面积: 97.54 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: 7
• 质子供体: 1
• Log P: -0.21
• LOG S: -1.81
• 极化表面积: 97.54 Å^2
• 可自由旋转的化学键: 5