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

• ChemBase编号: 828489
• 分子式: C18H19ClN4O2S
• 平均质量: 390.88706
• 单一同位素质量: 390.09172455
• SMILES: c1(nc2n(c1CNCc1sc(cc1)Cl)cccc2)C(=O)N1CCOCC1
• Canonical SMILES: Clc1ccc(s1)CNCc1c(nc2n1cccc2)C(=O)N1CCOCC1
• InChI: InChI=1S/C18H19ClN4O2S/c19-15-5-4-13(26-15)11-20-12-14-17(18(24)22-7-9-25-10-8-22)21-16-3-1-2-6-23(14)16/h1-6,20H,7-12H2
• InChIKey: JNGOTPXGQCGNGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chlorothiophen-2-yl)methyl]({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: [(5-chlorothiophen-2-yl)methyl]({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 1-(5-chloro-2-thienyl)-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): 0.20074372
• LogD (pH = 7.4): 1.797359
• Log P: 2.1106367
• 摩尔折射率: 102.1034 cm^3
• 极化性: 38.89138 Å^3
• 极化表面积: 58.87 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: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -3.87
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5