N-[1-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)-1H-pyrazol-5-yl]-2-methylbenzamide

• ChemBase编号: 452501
• 分子式: C23H26N6O
• 平均质量: 402.49214
• 单一同位素质量: 402.21680948
• SMILES: c1(n(ncc1)C1CCN(c2c3c(ncn2)CCC3)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: O=C(c1ccccc1C)Nc1ccnn1C1CCN(CC1)c1ncnc2c1CCC2
• InChI: InChI=1S/C23H26N6O/c1-16-5-2-3-6-18(16)23(30)27-21-9-12-26-29(21)17-10-13-28(14-11-17)22-19-7-4-8-20(19)24-15-25-22/h2-3,5-6,9,12,15,17H,4,7-8,10-11,13-14H2,1H3,(H,27,30)
• InChIKey: IGEBMMLZDPMJGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)-1H-pyrazol-5-yl]-2-methylbenzamide
• IUPAC传统名: N-[2-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)pyrazol-3-yl]-2-methylbenzamide
• 别名: N-{1-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.271532
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2430923
• LogD (pH = 7.4): 3.5601077
• Log P: 3.566178
• 摩尔折射率: 130.1742 cm^3
• 极化性: 43.49317 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: 3.11
• LOG S: -4.79
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4