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

• ChemBase编号: 528652
• 分子式: C22H25ClN4OS
• 平均质量: 428.9781
• 单一同位素质量: 428.14376012
• SMILES: c1(nc2n(c1CNCCCSC)cc(cc2)Cl)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CSCCCNCc1c(nc2n1cc(Cl)cc2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H25ClN4OS/c1-29-12-4-10-24-13-19-21(25-20-8-7-18(23)15-27(19)20)22(28)26-11-9-16-5-2-3-6-17(16)14-26/h2-3,5-8,15,24H,4,9-14H2,1H3
• InChIKey: ZFKPGKPLZINNAA-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}[3-(methylsulfanyl)propyl]amine
• IUPAC传统名: {[6-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}[3-(methylsulfanyl)propyl]amine
• 别名: N-{[6-chloro-2-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-3-(methylthio)-1-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.39126033
• LogD (pH = 7.4): 2.0052972
• Log P: 3.2983847
• 摩尔折射率: 122.126 cm^3
• 极化性: 46.17653 Å^3
• 极化表面积: 49.64 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: 4
• 质子供体: 1
• Log P: 3.75
• LOG S: -5.81
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6