{[6-chloro-2-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(methyl)(1,3-thiazol-2-ylmethyl)amine

• ChemBase编号: 731797
• 分子式: C23H22ClN5OS
• 平均质量: 451.97168
• 单一同位素质量: 451.12335903
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN(Cc1nccs1)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CN(Cc1c(nc2n1cc(Cl)cc2)C(=O)N1CCc2c(C1)cccc2)Cc1nccs1
• InChI: InChI=1S/C23H22ClN5OS/c1-27(15-21-25-9-11-31-21)14-19-22(26-20-7-6-18(24)13-29(19)20)23(30)28-10-8-16-4-2-3-5-17(16)12-28/h2-7,9,11,13H,8,10,12,14-15H2,1H3
• InChIKey: GPMUKEYNSLKGNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6765804
• LogD (pH = 7.4): 3.1196933
• Log P: 3.1296287
• 摩尔折射率: 124.7314 cm^3
• 极化性: 46.819557 Å^3
• 极化表面积: 53.74 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: 0
• Log P: 3.15
• LOG S: -4.18
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5