1-(azetidin-1-yl)-2-(1-{[3-(2-methylpropyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentyl)ethan-1-one

• ChemBase编号: 450569
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1(c(nc2c1nccc2)CC1(CC(=O)N2CCC2)CCCC1)CC(C)C
• Canonical SMILES: CC(Cn1c(nc2c1nccc2)CC1(CCCC1)CC(=O)N1CCC1)C
• InChI: InChI=1S/C21H30N4O/c1-16(2)15-25-18(23-17-7-5-10-22-20(17)25)13-21(8-3-4-9-21)14-19(26)24-11-6-12-24/h5,7,10,16H,3-4,6,8-9,11-15H2,1-2H3
• InChIKey: SOLPJMAIDLRJBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azetidin-1-yl)-2-(1-{[3-(2-methylpropyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentyl)ethan-1-one
• IUPAC传统名: 1-(azetidin-1-yl)-2-(1-{[3-(2-methylpropyl)imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentyl)ethanone
• 别名: 2-{[1-(2-azetidin-1-yl-2-oxoethyl)cyclopentyl]methyl}-3-isobutyl-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8108582
• LogD (pH = 7.4): 2.811088
• Log P: 2.811091
• 摩尔折射率: 102.2756 cm^3
• 极化性: 40.38592 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.21
• LOG S: -5.62
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6