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

• ChemBase编号: 490014
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CC(C1)c1cnccc1)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CC(C2)c2cccnc2)nc2c1nccc2)C
• InChI: InChI=1S/C22H27N5O2/c1-16(15-29-2)27-20(25-19-7-5-11-24-22(19)27)8-3-9-21(28)26-13-18(14-26)17-6-4-10-23-12-17/h4-7,10-12,16,18H,3,8-9,13-15H2,1-2H3
• InChIKey: PPFGKMHHBPFEJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1-[3-(pyridin-3-yl)azetidin-1-yl]butan-1-one
• IUPAC传统名: 4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]-1-[3-(pyridin-3-yl)azetidin-1-yl]butan-1-one
• 别名: 3-(2-methoxy-1-methylethyl)-2-[4-oxo-4-(3-pyridin-3-ylazetidin-1-yl)butyl]-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): 1.2345289
• LogD (pH = 7.4): 1.318158
• Log P: 1.3193648
• 摩尔折射率: 109.9247 cm^3
• 极化性: 43.13176 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.42
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 8