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

• ChemBase编号: 427317
• 分子式: C18H20N8
• 平均质量: 348.405
• 单一同位素质量: 348.18109268
• SMILES: n12c(nc(cc1NCc1c(n3ncnc3)nccc1)C(C)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCc1cccnc1n1cncn1)C(C)C
• InChI: InChI=1S/C18H20N8/c1-12(2)15-8-16(26-17(23-15)7-13(3)24-26)21-9-14-5-4-6-20-18(14)25-11-19-10-22-25/h4-8,10-12,21H,9H2,1-3H3
• InChIKey: IUEHMAJCOFYVRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2214007
• LogD (pH = 7.4): 2.2218554
• Log P: 2.2218614
• 摩尔折射率: 111.9101 cm^3
• 极化性: 36.79874 Å^3
• 极化表面积: 85.82 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: 1.62
• LOG S: -3.12
• 极化表面积: 85.82 Å^2
• 可自由旋转的化学键: 5