1-cyclopentanecarbonyl-N-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-amine

• ChemBase编号: 446634
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC1CCN(C(=O)C2CCCC2)CC1)CC
• Canonical SMILES: CCc1cc(NC2CCN(CC2)C(=O)C2CCCC2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C21H31N5O/c1-4-17-13-19(26-20(23-17)14(2)15(3)24-26)22-18-9-11-25(12-10-18)21(27)16-7-5-6-8-16/h13,16,18,22H,4-12H2,1-3H3
• InChIKey: WVFDBIYWNPSUOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-amine
• IUPAC传统名: 1-cyclopentanecarbonyl-N-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-amine
• 别名: N-[1-(cyclopentylcarbonyl)piperidin-4-yl]-5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6140518
• LogD (pH = 7.4): 2.6143694
• Log P: 2.6143734
• 摩尔折射率: 118.3953 cm^3
• 极化性: 40.65855 Å^3
• 极化表面积: 62.53 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: 3
• 质子供体: 1
• Log P: 3.86
• LOG S: -5.19
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4