N-butyl-N-methyl-3-{[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 317527
• 分子式: C23H29N5O2S
• 平均质量: 439.57366
• 单一同位素质量: 439.20419619
• SMILES: c1(c(n2c(n1)cccc2)CN1CCN(C(=O)c2sccc2)CC1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN1CCN(CC1)C(=O)c1cccs1)cccc2)C
• InChI: InChI=1S/C23H29N5O2S/c1-3-4-10-25(2)23(30)21-18(28-11-6-5-9-20(28)24-21)17-26-12-14-27(15-13-26)22(29)19-8-7-16-31-19/h5-9,11,16H,3-4,10,12-15,17H2,1-2H3
• InChIKey: LNPNVLBSFPITDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-methyl-3-{[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-N-methyl-3-{[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-N-methyl-3-{[4-(2-thienylcarbonyl)-1-piperazinyl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1754873
• LogD (pH = 7.4): 2.4644947
• Log P: 2.4697587
• 摩尔折射率: 124.6117 cm^3
• 极化性: 46.449745 Å^3
• 极化表面积: 61.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.95
• 极化表面积: 61.16 Å^2
• 可自由旋转的化学键: 5