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

• ChemBase编号: 314737
• 分子式: C21H29N7
• 平均质量: 379.50186
• 单一同位素质量: 379.24844396
• SMILES: c12nc(nc(c1cnn2C)NC1CCN(Cc2cnccc2)CC1)C(C)(C)C
• Canonical SMILES: Cn1ncc2c1nc(nc2NC1CCN(CC1)Cc1cccnc1)C(C)(C)C
• InChI: InChI=1S/C21H29N7/c1-21(2,3)20-25-18(17-13-23-27(4)19(17)26-20)24-16-7-10-28(11-8-16)14-15-6-5-9-22-12-15/h5-6,9,12-13,16H,7-8,10-11,14H2,1-4H3,(H,24,25,26)
• InChIKey: JZFVCMVWZBNCTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.456701
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.27425686
• LogD (pH = 7.4): 2.0587223
• Log P: 2.8314178
• 摩尔折射率: 124.6469 cm^3
• 极化性: 42.91969 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: 1.85
• LOG S: -1.24
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5