N-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-cyclopropanecarbonylpiperidin-3-amine

• ChemBase编号: 430476
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c12nc(nc(c1cnn2C)NC1CN(C(=O)C2CC2)CCC1)C(C)(C)C
• Canonical SMILES: O=C(N1CCCC(C1)Nc1nc(nc2c1cnn2C)C(C)(C)C)C1CC1
• InChI: InChI=1S/C19H28N6O/c1-19(2,3)18-22-15(14-10-20-24(4)16(14)23-18)21-13-6-5-9-25(11-13)17(26)12-7-8-12/h10,12-13H,5-9,11H2,1-4H3,(H,21,22,23)
• InChIKey: IIZMLURFAFUOEX-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-cyclopropanecarbonylpiperidin-3-amine
• IUPAC传统名: N-{6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-1-cyclopropanecarbonylpiperidin-3-amine
• 别名: 6-tert-butyl-N-[1-(cyclopropylcarbonyl)-3-piperidinyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.736773
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7700114
• LogD (pH = 7.4): 2.7701051
• Log P: 2.7701063
• 摩尔折射率: 113.6408 cm^3
• 极化性: 38.707535 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.27
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4