N-[1-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)-1H-pyrazol-5-yl]pyridine-3-carboxamide

• ChemBase编号: 567635
• 分子式: C21H23N7O
• 平均质量: 389.45362
• 单一同位素质量: 389.19640839
• SMILES: c1(n(ncc1)C1CCN(c2c3c(ncn2)CCC3)CC1)NC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccnn1C1CCN(CC1)c1ncnc2c1CCC2
• InChI: InChI=1S/C21H23N7O/c29-21(15-3-2-9-22-13-15)26-19-6-10-25-28(19)16-7-11-27(12-8-16)20-17-4-1-5-18(17)23-14-24-20/h2-3,6,9-10,13-14,16H,1,4-5,7-8,11-12H2,(H,26,29)
• InChIKey: XBOHNBDSUQWADS-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]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)pyrazol-3-yl]pyridine-3-carboxamide
• 别名: N-{1-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.002332
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5081204
• LogD (pH = 7.4): 1.8289639
• Log P: 1.8350843
• 摩尔折射率: 122.9761 cm^3
• 极化性: 40.84613 Å^3
• 极化表面积: 88.83 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: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.54
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 4