1-cyclopropanecarbonyl-N-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-3-amine

• ChemBase编号: 676986
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c12c(c(nc(n1)CC)NC1CN(C(=O)C3CC3)CCC1)cnn2C
• Canonical SMILES: CCc1nc(NC2CCCN(C2)C(=O)C2CC2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H24N6O/c1-3-14-20-15(13-9-18-22(2)16(13)21-14)19-12-5-4-8-23(10-12)17(24)11-6-7-11/h9,11-12H,3-8,10H2,1-2H3,(H,19,20,21)
• InChIKey: AHNZHXPGUQPUIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-N-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-3-amine
• IUPAC传统名: 1-cyclopropanecarbonyl-N-{6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}piperidin-3-amine
• 别名: N-[1-(cyclopropylcarbonyl)-3-piperidinyl]-6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.790071
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4990436
• LogD (pH = 7.4): 1.6413742
• Log P: 1.6435305
• 摩尔折射率: 104.5653 cm^3
• 极化性: 35.031277 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: 1.02
• LOG S: -2.47
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4