N-[1-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-1H-pyrazol-5-yl]pyridine-3-carboxamide

• ChemBase编号: 828804
• 分子式: C20H20N8O
• 平均质量: 388.4258
• 单一同位素质量: 388.1760073
• SMILES: c1(n(ncc1)C1CCN(c2c3c(ncn2)[nH]cc3)CC1)NC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccnn1C1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C20H20N8O/c29-20(14-2-1-7-21-12-14)26-17-4-9-25-28(17)15-5-10-27(11-6-15)19-16-3-8-22-18(16)23-13-24-19/h1-4,7-9,12-13,15H,5-6,10-11H2,(H,26,29)(H,22,23,24)
• InChIKey: SEMFADZZCNSYGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-1H-pyrazol-5-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)pyrazol-3-yl]pyridine-3-carboxamide
• 别名: N-{1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 12.896798
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.08512352
• LogD (pH = 7.4): 1.2245905
• Log P: 1.4197068
• 摩尔折射率: 121.5578 cm^3
• 极化性: 40.74592 Å^3
• 极化表面积: 104.62 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: 2
• Log P: 1.2
• LOG S: -3.06
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 4