[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl](methyl){[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine

• ChemBase编号: 629925
• 分子式: C21H23ClN6OS
• 平均质量: 442.96492
• 单一同位素质量: 442.13425807
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1nc2c([nH]1)ccc(c2)Cl)C)C(=O)N1CCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1ccs2)C(=O)N1CCCCC1)Cc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C21H23ClN6OS/c1-26(13-18-23-15-6-5-14(22)11-16(15)24-18)12-17-19(25-21-28(17)9-10-30-21)20(29)27-7-3-2-4-8-27/h5-6,9-11H,2-4,7-8,12-13H2,1H3,(H,23,24)
• InChIKey: USDXHUZVDUXBOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-1H-1,3-benzodiazol-2-yl)methyl](methyl){[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• IUPAC传统名: [(5-chloro-1H-1,3-benzodiazol-2-yl)methyl](methyl){[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• 别名: 1-(5-chloro-1H-benzimidazol-2-yl)-N-methyl-N-{[6-(1-piperidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 11.37915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3587923
• LogD (pH = 7.4): 2.8643067
• Log P: 2.8768
• 摩尔折射率: 130.2293 cm^3
• 极化性: 46.12976 Å^3
• 极化表面积: 69.53 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: 2.78
• LOG S: -4.66
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 5