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

• ChemBase编号: 585986
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CC(OCC1)(C)C)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCOC(C2)(C)C)nc2c1nccc2)C
• InChI: InChI=1S/C20H30N4O3/c1-15(13-26-4)24-17(22-16-7-6-10-21-19(16)24)8-5-9-18(25)23-11-12-27-20(2,3)14-23/h6-7,10,15H,5,8-9,11-14H2,1-4H3
• InChIKey: REMFDUYSUDZKSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylmorpholin-4-yl)-4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]butan-1-one
• IUPAC传统名: 1-(2,2-dimethylmorpholin-4-yl)-4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]butan-1-one
• 别名: 2-[4-(2,2-dimethylmorpholin-4-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5139127
• LogD (pH = 7.4): 1.5141234
• Log P: 1.5141261
• 摩尔折射率: 102.8053 cm^3
• 极化性: 40.661587 Å^3
• 极化表面积: 69.48 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: 2.0
• LOG S: -3.29
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7