N-(propan-2-yl)-2-(4-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperazin-1-yl)acetamide

• ChemBase编号: 388767
• 分子式: C22H32N6O2
• 平均质量: 412.52848
• 单一同位素质量: 412.25867429
• SMILES: c1(c(n2c(n1)cccc2)CN1CCN(CC(=O)NC(C)C)CC1)C(=O)N1CCCC1
• Canonical SMILES: CC(NC(=O)CN1CCN(CC1)Cc1c(nc2n1cccc2)C(=O)N1CCCC1)C
• InChI: InChI=1S/C22H32N6O2/c1-17(2)23-20(29)16-26-13-11-25(12-14-26)15-18-21(22(30)27-8-5-6-9-27)24-19-7-3-4-10-28(18)19/h3-4,7,10,17H,5-6,8-9,11-16H2,1-2H3,(H,23,29)
• InChIKey: JQUIRPHIVJOHFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-2-(4-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperazin-1-yl)acetamide
• IUPAC传统名: N-isopropyl-2-(4-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperazin-1-yl)acetamide
• 别名: N-isopropyl-2-(4-{[2-(1-pyrrolidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-1-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.342671
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0743209
• LogD (pH = 7.4): 0.13250661
• Log P: 0.22580685
• 摩尔折射率: 118.4184 cm^3
• 极化性: 44.71717 Å^3
• 极化表面积: 73.19 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: 6
• 质子供体: 1
• Log P: 1.06
• LOG S: -1.84
• 极化表面积: 73.19 Å^2
• 可自由旋转的化学键: 5