1-methyl-6-(propan-2-yl)-N-[3-(pyridin-4-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 461029
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: c12nc(nc(c1cnn2C)NCCCc1ccncc1)C(C)C
• Canonical SMILES: CC(c1nc(NCCCc2ccncc2)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C17H22N6/c1-12(2)15-21-16(14-11-20-23(3)17(14)22-15)19-8-4-5-13-6-9-18-10-7-13/h6-7,9-12H,4-5,8H2,1-3H3,(H,19,21,22)
• InChIKey: YBJODVHPXGQEHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.52954
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.546564
• LogD (pH = 7.4): 2.8939579
• Log P: 2.9018793
• 摩尔折射率: 104.0508 cm^3
• 极化性: 34.677708 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -2.09
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6