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

• ChemBase编号: 654700
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(nc2n(n1)cccn2)C(=O)NC(c1cnccc1)CC(C)(C)C
• Canonical SMILES: O=C(c1nn2c(n1)nccc2)NC(c1cccnc1)CC(C)(C)C
• InChI: InChI=1S/C17H20N6O/c1-17(2,3)10-13(12-6-4-7-18-11-12)20-15(24)14-21-16-19-8-5-9-23(16)22-14/h4-9,11,13H,10H2,1-3H3,(H,20,24)
• InChIKey: FUHJMZWRNZUGPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.838326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5174897
• LogD (pH = 7.4): 2.585845
• Log P: 2.5868094
• 摩尔折射率: 102.2641 cm^3
• 极化性: 34.11808 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: 1.4
• LOG S: -1.46
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 5