1-{4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]butanoyl}piperidine-4-carbonitrile

• ChemBase编号: 558093
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CCC(C#N)CC1)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCC(CC2)C#N)nc2c1nccc2)C
• InChI: InChI=1S/C20H27N5O2/c1-15(14-27-2)25-18(23-17-5-4-10-22-20(17)25)6-3-7-19(26)24-11-8-16(13-21)9-12-24/h4-5,10,15-16H,3,6-9,11-12,14H2,1-2H3
• InChIKey: UCSOYWCKNWZEDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]butanoyl}piperidine-4-carbonitrile
• IUPAC传统名: 1-{4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]butanoyl}piperidine-4-carbonitrile
• 别名: 1-{4-[3-(2-methoxy-1-methylethyl)-3H-imidazo[4,5-b]pyridin-2-yl]butanoyl}piperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.166321
• LogD (pH = 7.4): 1.1665317
• Log P: 1.1665344
• 摩尔折射率: 102.035 cm^3
• 极化性: 39.812122 Å^3
• 极化表面积: 84.04 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: 5
• 质子供体: 0
• Log P: 0.84
• LOG S: -3.37
• 极化表面积: 84.04 Å^2
• 可自由旋转的化学键: 7