N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N,1,3-trimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 327176
• 分子式: C20H22N8
• 平均质量: 374.44228
• 单一同位素质量: 374.19674274
• SMILES: c12c(c(nc(n1)c1ccncc1)N(Cc1n[nH]c(c1)C1CC1)C)c(nn2C)C
• Canonical SMILES: CN(c1nc(nc2c1c(C)nn2C)c1ccncc1)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C20H22N8/c1-12-17-19(27(2)11-15-10-16(25-24-15)13-4-5-13)22-18(14-6-8-21-9-7-14)23-20(17)28(3)26-12/h6-10,13H,4-5,11H2,1-3H3,(H,24,25)
• InChIKey: FYUGGFGEOFTPFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N,1,3-trimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N,1,3-trimethyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N,1,3-trimethyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.0685215
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.722535
• LogD (pH = 7.4): 2.7378206
• Log P: 2.7380188
• 摩尔折射率: 130.6147 cm^3
• 极化性: 41.02836 Å^3
• 极化表面积: 88.41 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: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.77
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 5