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

• ChemBase编号: 537087
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CCC1)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCC2)nc2c1nccc2)C
• InChI: InChI=1S/C17H24N4O2/c1-13(12-23-2)21-15(19-14-6-4-9-18-17(14)21)7-3-8-16(22)20-10-5-11-20/h4,6,9,13H,3,5,7-8,10-12H2,1-2H3
• InChIKey: UZKDIBZRIGDBCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azetidin-1-yl)-4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]butan-1-one
• IUPAC传统名: 1-(azetidin-1-yl)-4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]butan-1-one
• 别名: 2-(4-azetidin-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): 0.9236964
• LogD (pH = 7.4): 0.923907
• Log P: 0.92390966
• 摩尔折射率: 87.5702 cm^3
• 极化性: 34.440422 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: 0.89
• LOG S: -2.78
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7