1-[3-(4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidine-1-carbonyl)phenyl]imidazolidin-2-one

• ChemBase编号: 731179
• 分子式: C24H28N6O2
• 平均质量: 432.51812
• 单一同位素质量: 432.22737417
• SMILES: n1(c(nc2c1nccc2)CCC)C1CCN(C(=O)c2cc(N3C(=O)NCC3)ccc2)CC1
• Canonical SMILES: CCCc1nc2c(n1C1CCN(CC1)C(=O)c1cccc(c1)N1CCNC1=O)nccc2
• InChI: InChI=1S/C24H28N6O2/c1-2-5-21-27-20-8-4-11-25-22(20)30(21)18-9-13-28(14-10-18)23(31)17-6-3-7-19(16-17)29-15-12-26-24(29)32/h3-4,6-8,11,16,18H,2,5,9-10,12-15H2,1H3,(H,26,32)
• InChIKey: BDZPEONSTSYVIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidine-1-carbonyl)phenyl]imidazolidin-2-one
• IUPAC传统名: 1-[3-(4-{2-propylimidazo[4,5-b]pyridin-3-yl}piperidine-1-carbonyl)phenyl]imidazolidin-2-one
• 别名: 1-(3-{[4-(2-propyl-3H-imidazo[4,5-b]pyridin-3-yl)-1-piperidinyl]carbonyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.585186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8284003
• LogD (pH = 7.4): 1.8293833
• Log P: 1.8293959
• 摩尔折射率: 121.3056 cm^3
• 极化性: 46.569912 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -6.49
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 3