4-(8-methyl-3-{[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl}imidazo[1,2-a]pyridine-2-carbonyl)morpholine

• ChemBase编号: 525305
• 分子式: C23H29N5O2S
• 平均质量: 439.57366
• 单一同位素质量: 439.20419619
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CCN(Cc2sccc2)CC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCN(CC1)Cc1cccs1)cccc2C)N1CCOCC1
• InChI: InChI=1S/C23H29N5O2S/c1-18-4-2-6-28-20(21(24-22(18)28)23(29)27-11-13-30-14-12-27)17-26-9-7-25(8-10-26)16-19-5-3-15-31-19/h2-6,15H,7-14,16-17H2,1H3
• InChIKey: WGBXARKXCJHVGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(8-methyl-3-{[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl}imidazo[1,2-a]pyridine-2-carbonyl)morpholine
• IUPAC传统名: 4-(8-methyl-3-{[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl}imidazo[1,2-a]pyridine-2-carbonyl)morpholine
• 别名: 8-methyl-2-(4-morpholinylcarbonyl)-3-{[4-(2-thienylmethyl)-1-piperazinyl]methyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.2130372
• LogD (pH = 7.4): 1.5239569
• Log P: 2.0841851
• 摩尔折射率: 124.5247 cm^3
• 极化性: 46.846245 Å^3
• 极化表面积: 53.32 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: 6
• 质子供体: 0
• Log P: 2.35
• LOG S: -1.07
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 5