1,3-dimethyl-N-[4-(1H-pyrazol-1-yl)butan-2-yl]-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 658649
• 分子式: C19H22N8
• 平均质量: 362.43158
• 单一同位素质量: 362.19674274
• SMILES: c12c(c(nc(n1)c1ccncc1)NC(CCn1nccc1)C)c(nn2C)C
• Canonical SMILES: CC(Nc1nc(nc2c1c(C)nn2C)c1ccncc1)CCn1cccn1
• InChI: InChI=1S/C19H22N8/c1-13(7-12-27-11-4-8-21-27)22-18-16-14(2)25-26(3)19(16)24-17(23-18)15-5-9-20-10-6-15/h4-6,8-11,13H,7,12H2,1-3H3,(H,22,23,24)
• InChIKey: BHGCKVPXNCFANQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-[4-(1H-pyrazol-1-yl)butan-2-yl]-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,3-dimethyl-N-[4-(pyrazol-1-yl)butan-2-yl]-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,3-dimethyl-N-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.409447
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9586431
• LogD (pH = 7.4): 1.9609109
• Log P: 1.9609399
• 摩尔折射率: 138.5356 cm^3
• 极化性: 39.91835 Å^3
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.71
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 6