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

• ChemBase编号: 653928
• 分子式: C15H20N6
• 平均质量: 284.3595
• 单一同位素质量: 284.17494467
• SMILES: n12c(cc(nc1ccn2)CC)N(CCc1cn(nc1)C)C
• Canonical SMILES: CCc1cc(N(CCc2cnn(c2)C)C)n2c(n1)ccn2
• InChI: InChI=1S/C15H20N6/c1-4-13-9-15(21-14(18-13)5-7-16-21)19(2)8-6-12-10-17-20(3)11-12/h5,7,9-11H,4,6,8H2,1-3H3
• InChIKey: ODYREGIHRPWMKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.12304
• LogD (pH = 7.4): 2.1232057
• Log P: 2.1232078
• 摩尔折射率: 104.9449 cm^3
• 极化性: 30.737597 Å^3
• 极化表面积: 51.25 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: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.95
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 5