1-(2-{[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)piperidine-3-carboxamide

• ChemBase编号: 774011
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: c12nc(nc(c1cnn2C)NCCN1CC(C(=O)N)CCC1)C(C)C
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNc1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C17H27N7O/c1-11(2)15-21-16(13-9-20-23(3)17(13)22-15)19-6-8-24-7-4-5-12(10-24)14(18)25/h9,11-12H,4-8,10H2,1-3H3,(H2,18,25)(H,19,21,22)
• InChIKey: PIEYTTAHAFWKTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[2-({6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]piperidine-3-carboxamide
• 别名: 1-{2-[(6-isopropyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.029257
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9552636
• LogD (pH = 7.4): -0.21358845
• Log P: 1.1281623
• 摩尔折射率: 110.3083 cm^3
• 极化性: 37.283005 Å^3
• 极化表面积: 101.96 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: 0.38
• LOG S: -2.04
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 6