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

• ChemBase编号: 708392
• 分子式: C15H21N7
• 平均质量: 299.37414
• 单一同位素质量: 299.18584371
• SMILES: n12c(nc(cc1NC(c1n(cnn1)C)C)C(C)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NC(c1nncn1C)C)C(C)C
• InChI: InChI=1S/C15H21N7/c1-9(2)12-7-14(22-13(18-12)6-10(3)20-22)17-11(4)15-19-16-8-21(15)5/h6-9,11,17H,1-5H3
• InChIKey: GDGDDQQGJNVAJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-isopropyl-2-methyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-isopropyl-2-methyl-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]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): 1.2319747
• LogD (pH = 7.4): 1.2324563
• Log P: 1.2324624
• 摩尔折射率: 98.1063 cm^3
• 极化性: 31.712627 Å^3
• 极化表面积: 72.93 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: 1.69
• LOG S: -2.83
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 4