N-[1-(3-methylpyridin-2-yl)propan-2-yl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 528229
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c12n(c(cc(n1)C(=O)NC(Cc1ncccc1C)C)C(C)C)ncn2
• Canonical SMILES: CC(Cc1ncccc1C)NC(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C18H22N6O/c1-11(2)16-9-15(23-18-20-10-21-24(16)18)17(25)22-13(4)8-14-12(3)6-5-7-19-14/h5-7,9-11,13H,8H2,1-4H3,(H,22,25)
• InChIKey: AQSUAQOFRNKVCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.025576
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3857746
• LogD (pH = 7.4): 2.5131419
• Log P: 2.5150576
• 摩尔折射率: 107.4462 cm^3
• 极化性: 35.80036 Å^3
• 极化表面积: 85.07 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: 1
• Log P: 1.04
• LOG S: -1.26
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 5