N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}propanamide

• ChemBase编号: 750977
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1(c(nc2c1nccc2)CCC(=O)NC1CC(=O)N(C1)CC1CCCCC1)C
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CC1CCCCC1)CCc1nc2c(n1C)nccc2
• InChI: InChI=1S/C21H29N5O2/c1-25-18(24-17-8-5-11-22-21(17)25)9-10-19(27)23-16-12-20(28)26(14-16)13-15-6-3-2-4-7-15/h5,8,11,15-16H,2-4,6-7,9-10,12-14H2,1H3,(H,23,27)
• InChIKey: LYDSWYAWIKPJJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}propanamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-3-{3-methylimidazo[4,5-b]pyridin-2-yl}propanamide
• 别名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-3-(3-methyl-3H-imidazo[4,5-b]pyridin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.592684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3553087
• LogD (pH = 7.4): 1.3555584
• Log P: 1.3555616
• 摩尔折射率: 105.5596 cm^3
• 极化性: 41.597664 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.26
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6