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

• ChemBase编号: 563741
• 分子式: C22H24ClN5O2
• 平均质量: 425.91126
• 单一同位素质量: 425.16185271
• SMILES: c1(nc2n(c1CNCCNC(=O)C)cc(cc2)Cl)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CC(=O)NCCNCc1c(nc2n1cc(Cl)cc2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H24ClN5O2/c1-15(29)25-10-9-24-12-19-21(26-20-7-6-18(23)14-28(19)20)22(30)27-11-8-16-4-2-3-5-17(16)13-27/h2-7,14,24H,8-13H2,1H3,(H,25,29)
• InChIKey: UMLXBJUSTLECPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.67998
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0030968
• LogD (pH = 7.4): 0.718099
• Log P: 1.3120112
• 摩尔折射率: 117.6823 cm^3
• 极化性: 44.344425 Å^3
• 极化表面积: 78.74 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: 2
• Log P: 1.95
• LOG S: -3.98
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 6