1-({6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 546458
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: c12nc(nc(c1cnn2C)NCC(CN1CCCCC1)O)C(C)(C)C
• Canonical SMILES: OC(CN1CCCCC1)CNc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C18H30N6O/c1-18(2,3)17-21-15(14-11-20-23(4)16(14)22-17)19-10-13(25)12-24-8-6-5-7-9-24/h11,13,25H,5-10,12H2,1-4H3,(H,19,21,22)
• InChIKey: VRUPBWNGAKXFAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-({6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-[(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-(1-piperidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.508644
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.73874176
• LogD (pH = 7.4): 0.951373
• Log P: 2.4701264
• 摩尔折射率: 112.8637 cm^3
• 极化性: 38.526928 Å^3
• 极化表面积: 79.1 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: 2
• Log P: 2.69
• LOG S: -3.02
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 6