{[3-(methylsulfanyl)phenyl]methyl}({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine

• ChemBase编号: 533245
• 分子式: C21H24N4O2S
• 平均质量: 396.50586
• 单一同位素质量: 396.16199703
• SMILES: c1(nc2n(c1CNCc1cc(SC)ccc1)cccc2)C(=O)N1CCOCC1
• Canonical SMILES: CSc1cccc(c1)CNCc1c(nc2n1cccc2)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H24N4O2S/c1-28-17-6-4-5-16(13-17)14-22-15-18-20(21(26)24-9-11-27-12-10-24)23-19-7-2-3-8-25(18)19/h2-8,13,22H,9-12,14-15H2,1H3
• InChIKey: ABBUWMVMRBFPAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(methylsulfanyl)phenyl]methyl}({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: {[3-(methylsulfanyl)phenyl]methyl}({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 1-[3-(methylthio)phenyl]-N-{[2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3590619
• LogD (pH = 7.4): 1.3732543
• Log P: 2.055932
• 摩尔折射率: 114.0077 cm^3
• 极化性: 43.1378 Å^3
• 极化表面积: 58.87 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: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.76
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5