5-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 747875
• 分子式: C18H18N6
• 平均质量: 318.37572
• 单一同位素质量: 318.15929461
• SMILES: n12c(nc(cc1NCc1cn(nc1)c1c(C)cccc1)C)ccn2
• Canonical SMILES: Cc1cc(NCc2cnn(c2)c2ccccc2C)n2c(n1)ccn2
• InChI: InChI=1S/C18H18N6/c1-13-5-3-4-6-16(13)23-12-15(11-21-23)10-19-18-9-14(2)22-17-7-8-20-24(17)18/h3-9,11-12,19H,10H2,1-2H3
• InChIKey: AEFGACAKFZQFHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-methyl-N-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}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): 2.6700437
• LogD (pH = 7.4): 2.6701238
• Log P: 2.670125
• 摩尔折射率: 105.8277 cm^3
• 极化性: 35.56141 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: 3.02
• LOG S: -4.1
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 4