N-(2,2-dimethylpropyl)-5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine

• ChemBase编号: 845487
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(NCC(C)(C)C)cc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)c1ccc(nc1)NCC(C)(C)C
• InChI: InChI=1S/C21H31N5O/c1-21(2,3)16-23-19-9-8-17(15-22-19)20(27)26-13-5-4-7-18(26)10-14-25-12-6-11-24-25/h6,8-9,11-12,15,18H,4-5,7,10,13-14,16H2,1-3H3,(H,22,23)
• InChIKey: JZXLKNDEDVPTEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethylpropyl)-5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• IUPAC传统名: N-(2,2-dimethylpropyl)-5-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• 别名: N-(2,2-dimethylpropyl)-5-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}carbonyl)pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8157156
• LogD (pH = 7.4): 2.9409049
• Log P: 2.9427793
• 摩尔折射率: 121.0925 cm^3
• 极化性: 41.173603 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.46
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7