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

• ChemBase编号: 323000
• 分子式: C23H31N5O2
• 平均质量: 409.52454
• 单一同位素质量: 409.24777526
• SMILES: n1(c(nc2c1nccc2)CC1(CC(=O)NCc2onc(c2)C)CCCC1)CC(C)C
• Canonical SMILES: CC(Cn1c(nc2c1nccc2)CC1(CCCC1)CC(=O)NCc1onc(c1)C)C
• InChI: InChI=1S/C23H31N5O2/c1-16(2)15-28-20(26-19-7-6-10-24-22(19)28)12-23(8-4-5-9-23)13-21(29)25-14-18-11-17(3)27-30-18/h6-7,10-11,16H,4-5,8-9,12-15H2,1-3H3,(H,25,29)
• InChIKey: OVVFLQIEAZZAEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.808814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.839133
• LogD (pH = 7.4): 2.8393667
• Log P: 2.83937
• 摩尔折射率: 115.0061 cm^3
• 极化性: 44.766834 Å^3
• 极化表面积: 85.84 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: 1
• Log P: 2.68
• LOG S: -5.92
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 8