5-(propan-2-yl)-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 762772
• 分子式: C16H17N7
• 平均质量: 307.35308
• 单一同位素质量: 307.15454358
• SMILES: n12c(nc(cc1NCc1n3c(nn1)cccc3)C(C)C)ccn2
• Canonical SMILES: CC(c1cc(NCc2nnc3n2cccc3)n2c(n1)ccn2)C
• InChI: InChI=1S/C16H17N7/c1-11(2)12-9-15(23-13(19-12)6-7-18-23)17-10-16-21-20-14-5-3-4-8-22(14)16/h3-9,11,17H,10H2,1-2H3
• InChIKey: HBNWLNLNTVBBLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(propan-2-yl)-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-isopropyl-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-isopropyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2132646
• LogD (pH = 7.4): 1.2134235
• Log P: 1.2134255
• 摩尔折射率: 101.0478 cm^3
• 极化性: 32.485046 Å^3
• 极化表面积: 72.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.52
• 极化表面积: 72.41 Å^2
• 可自由旋转的化学键: 4