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

• ChemBase编号: 827010
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: c12c(c(nc(n1)CCC)NC1CCN(Cc3cnccc3)CC1)cnn2C
• Canonical SMILES: CCCc1nc(NC2CCN(CC2)Cc2cccnc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C20H27N7/c1-3-5-18-24-19(17-13-22-26(2)20(17)25-18)23-16-7-10-27(11-8-16)14-15-6-4-9-21-12-15/h4,6,9,12-13,16H,3,5,7-8,10-11,14H2,1-2H3,(H,23,24,25)
• InChIKey: NHXWCNUFQGQSEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-(pyridin-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}-1-(pyridin-3-ylmethyl)piperidin-4-amine
• 别名: 1-methyl-6-propyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.507347
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5284866
• LogD (pH = 7.4): 1.3501192
• Log P: 2.1250813
• 摩尔折射率: 120.1724 cm^3
• 极化性: 41.07709 Å^3
• 极化表面积: 71.76 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: 1.69
• LOG S: -1.74
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6