N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 430311
• 分子式: C18H18ClN7
• 平均质量: 367.83542
• 单一同位素质量: 367.13122129
• SMILES: c12c(c(nc(n1)CC)NCc1c(n[nH]c1)c1ccc(cc1)Cl)cnn2C
• Canonical SMILES: CCc1nc(NCc2c[nH]nc2c2ccc(cc2)Cl)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H18ClN7/c1-3-15-23-17(14-10-22-26(2)18(14)24-15)20-8-12-9-21-25-16(12)11-4-6-13(19)7-5-11/h4-7,9-10H,3,8H2,1-2H3,(H,21,25)(H,20,23,24)
• InChIKey: KRYKBTWDHFUCGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.471381
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6757002
• LogD (pH = 7.4): 3.8176918
• Log P: 3.8198416
• 摩尔折射率: 115.5336 cm^3
• 极化性: 39.744343 Å^3
• 极化表面积: 84.31 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: 2
• Log P: 2.95
• LOG S: -4.4
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 5