ethyl 2-({[6-chloro-2-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(methyl)amino)acetate

• ChemBase编号: 454486
• 分子式: C23H25ClN4O3
• 平均质量: 440.9226
• 单一同位素质量: 440.16151836
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN(CC(=O)OCC)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CCOC(=O)CN(Cc1c(nc2n1cc(Cl)cc2)C(=O)N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C23H25ClN4O3/c1-3-31-21(29)15-26(2)14-19-22(25-20-9-8-18(24)13-28(19)20)23(30)27-11-10-16-6-4-5-7-17(16)12-27/h4-9,13H,3,10-12,14-15H2,1-2H3
• InChIKey: YQFORWISYUDUAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({[6-chloro-2-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(methyl)amino)acetate
• IUPAC传统名: ethyl 2-({[6-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(methyl)amino)acetate
• 别名: ethyl N-{[6-chloro-2-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-N-methylglycinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4702864
• LogD (pH = 7.4): 2.6510158
• Log P: 2.6538818
• 摩尔折射率: 121.1857 cm^3
• 极化性: 45.74725 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 3.62
• LOG S: -4.16
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5