1-{2-amino-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 656912
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n1(c(nc2c1ncc(C(=O)N1CCC(C#N)(CC1)c1ccccc1)c2)N)CC
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)c1cnc2c(c1)nc(n2CC)N)c1ccccc1
• InChI: InChI=1S/C21H22N6O/c1-2-27-18-17(25-20(27)23)12-15(13-24-18)19(28)26-10-8-21(14-22,9-11-26)16-6-4-3-5-7-16/h3-7,12-13H,2,8-11H2,1H3,(H2,23,25)
• InChIKey: DHLGRRPXDKKWFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-amino-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-{2-amino-3-ethylimidazo[4,5-b]pyridine-6-carbonyl}-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[(2-amino-3-ethyl-3H-imidazo[4,5-b]pyridin-6-yl)carbonyl]-4-phenylpiperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9283656
• LogD (pH = 7.4): 1.9635035
• Log P: 1.9639719
• 摩尔折射率: 107.4122 cm^3
• 极化性: 40.416195 Å^3
• 极化表面积: 100.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.69
• LOG S: -3.56
• 极化表面积: 100.83 Å^2
• 可自由旋转的化学键: 3