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

• ChemBase编号: 448824
• 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(c1ncnn1C)CC(C)C)C
• Canonical SMILES: CC(CC(c1ncnn1C)Nc1cc(C)nc2n1nc(c2C)C)C
• InChI: InChI=1S/C17H25N7/c1-10(2)7-14(17-18-9-19-23(17)6)21-15-8-11(3)20-16-12(4)13(5)22-24(15)16/h8-10,14,21H,7H2,1-6H3
• InChIKey: OOLJDPDORDIBQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5-trimethyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2,3,5-trimethyl-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2,3,5-trimethyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]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): 2.3526926
• LogD (pH = 7.4): 2.3530533
• Log P: 2.3530579
• 摩尔折射率: 117.6295 cm^3
• 极化性: 35.300983 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