1-(4,4-dimethylpiperidin-1-yl)-4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]butan-1-one

• ChemBase编号: 852570
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CCC(CC1)(C)C)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCC(CC2)(C)C)nc2c1nccc2)C
• InChI: InChI=1S/C21H32N4O2/c1-16(15-27-4)25-18(23-17-7-6-12-22-20(17)25)8-5-9-19(26)24-13-10-21(2,3)11-14-24/h6-7,12,16H,5,8-11,13-15H2,1-4H3
• InChIKey: RPVCLLPWTAMEHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,4-dimethylpiperidin-1-yl)-4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]butan-1-one
• IUPAC传统名: 1-(4,4-dimethylpiperidin-1-yl)-4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]butan-1-one
• 别名: 2-[4-(4,4-dimethylpiperidin-1-yl)-4-oxobutyl]-3-(2-methoxy-1-methylethyl)-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.472694
• LogD (pH = 7.4): 2.4729044
• Log P: 2.4729073
• 摩尔折射率: 105.8395 cm^3
• 极化性: 41.803703 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.77
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7