N-(2-fluoroethyl)-2-(1-{[3-(2-methylpropyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentyl)acetamide

• ChemBase编号: 536550
• 分子式: C20H29FN4O
• 平均质量: 360.4688632
• 单一同位素质量: 360.23253979
• SMILES: n1(c(nc2c1nccc2)CC1(CC(=O)NCCF)CCCC1)CC(C)C
• Canonical SMILES: FCCNC(=O)CC1(CCCC1)Cc1nc2c(n1CC(C)C)nccc2
• InChI: InChI=1S/C20H29FN4O/c1-15(2)14-25-17(24-16-6-5-10-23-19(16)25)12-20(7-3-4-8-20)13-18(26)22-11-9-21/h5-6,10,15H,3-4,7-9,11-14H2,1-2H3,(H,22,26)
• InChIKey: HXXMSODKSVCXMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoroethyl)-2-(1-{[3-(2-methylpropyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentyl)acetamide
• IUPAC传统名: N-(2-fluoroethyl)-2-(1-{[3-(2-methylpropyl)imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentyl)acetamide
• 别名: N-(2-fluoroethyl)-2-{1-[(3-isobutyl-3H-imidazo[4,5-b]pyridin-2-yl)methyl]cyclopentyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.074326
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8997374
• LogD (pH = 7.4): 2.899967
• Log P: 2.8999698
• 摩尔折射率: 99.0827 cm^3
• 极化性: 38.95618 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -5.53
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8