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

• ChemBase编号: 691129
• 分子式: C17H25N7
• 平均质量: 327.4273
• 单一同位素质量: 327.21714384
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC(c1n(cnn1)C(C)C)C)CC
• Canonical SMILES: CCc1cc(NC(c2nncn2C(C)C)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H25N7/c1-7-14-8-15(24-16(20-14)11(4)12(5)22-24)19-13(6)17-21-18-9-23(17)10(2)3/h8-10,13,19H,7H2,1-6H3
• InChIKey: MEMPMVCIYXCMNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2,3-dimethyl-N-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-N-[1-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-N-[1-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]-2,3-dimethylpyrazolo[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): 1.9758564
• LogD (pH = 7.4): 1.9762752
• Log P: 1.9762805
• 摩尔折射率: 107.7404 cm^3
• 极化性: 35.30896 Å^3
• 极化表面积: 72.93 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: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.88
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 5