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

• ChemBase编号: 457686
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CC(C1)O)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CC(C2)O)nc2c1nccc2)C
• InChI: InChI=1S/C17H24N4O3/c1-12(11-24-2)21-15(19-14-5-4-8-18-17(14)21)6-3-7-16(23)20-9-13(22)10-20/h4-5,8,12-13,22H,3,6-7,9-11H2,1-2H3
• InChIKey: DOMVKFZNYPBNCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.755849
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23340175
• LogD (pH = 7.4): 0.23361228
• Log P: 0.23361498
• 摩尔折射率: 88.6673 cm^3
• 极化性: 35.07701 Å^3
• 极化表面积: 80.48 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: 1
• Log P: -0.21
• LOG S: -2.89
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 7