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

• ChemBase编号: 742052
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: c12nc(nc(c1cnn2C)NC1CCN(Cc2ncccc2)CC1)C(C)C
• Canonical SMILES: CC(c1nc(NC2CCN(CC2)Cc2ccccn2)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C20H27N7/c1-14(2)18-24-19(17-12-22-26(3)20(17)25-18)23-15-7-10-27(11-8-15)13-16-6-4-5-9-21-16/h4-6,9,12,14-15H,7-8,10-11,13H2,1-3H3,(H,23,24,25)
• InChIKey: WWQPLBMESQCZOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1-(pyridin-2-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-{6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-1-(pyridin-2-ylmethyl)piperidin-4-amine
• 别名: 6-isopropyl-1-methyl-N-[1-(2-pyridinylmethyl)-4-piperidinyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.484947
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5723857
• LogD (pH = 7.4): 2.1338015
• Log P: 2.400614
• 摩尔折射率: 119.6237 cm^3
• 极化性: 41.077717 Å^3
• 极化表面积: 71.76 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: 1.5
• LOG S: -0.84
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5