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

• ChemBase编号: 642836
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: c12c(c(nc(n1)CCC)NC1CCN(C(=O)NCC)CC1)cnn2C
• Canonical SMILES: CCNC(=O)N1CCC(CC1)Nc1nc(CCC)nc2c1cnn2C
• InChI: InChI=1S/C17H27N7O/c1-4-6-14-21-15(13-11-19-23(3)16(13)22-14)20-12-7-9-24(10-8-12)17(25)18-5-2/h11-12H,4-10H2,1-3H3,(H,18,25)(H,20,21,22)
• InChIKey: ZPNLOOLICDGOFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.830397
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1230328
• LogD (pH = 7.4): 1.2589222
• Log P: 1.2609634
• 摩尔折射率: 110.3099 cm^3
• 极化性: 36.89916 Å^3
• 极化表面积: 87.97 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: 4
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.21
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 5