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

• ChemBase编号: 662218
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC(c1n(ccn1)C)C(C)C)C
• Canonical SMILES: Cc1cc(NC(c2nccn2C)C(C)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H24N6/c1-10(2)15(17-18-7-8-22(17)6)20-14-9-11(3)19-16-12(4)13(5)21-23(14)16/h7-10,15,20H,1-6H3
• InChIKey: WZEMEXSUZYHNST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5-trimethyl-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2,3,5-trimethyl-N-[2-methyl-1-(1-methylimidazol-2-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2,3,5-trimethyl-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8425021
• LogD (pH = 7.4): 2.335381
• Log P: 2.3503087
• 摩尔折射率: 102.7255 cm^3
• 极化性: 34.340157 Å^3
• 极化表面积: 60.04 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: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.72
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 4