2,5-dimethyl-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 415071
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: n12c(nc(cc1NCc1c(n3c(ncc3)C)cccc1)C)cc(n2)C
• Canonical SMILES: Cc1cc(NCc2ccccc2n2ccnc2C)n2c(n1)cc(n2)C
• InChI: InChI=1S/C19H20N6/c1-13-10-18(25-19(22-13)11-14(2)23-25)21-12-16-6-4-5-7-17(16)24-9-8-20-15(24)3/h4-11,21H,12H2,1-3H3
• InChIKey: ORDZYVDNYLEODN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2,5-dimethyl-N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2,5-dimethyl-N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]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): 1.136488
• LogD (pH = 7.4): 1.9548826
• Log P: 2.0884845
• 摩尔折射率: 119.4054 cm^3
• 极化性: 37.33394 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: 3.14
• LOG S: -4.31
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 4