(diphenylmethyl)({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine

• ChemBase编号: 483604
• 分子式: C24H24N4OS
• 平均质量: 416.53856
• 单一同位素质量: 416.16708241
• SMILES: c1(nc2n(c1CNC(c1ccccc1)c1ccccc1)ccs2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNC(c1ccccc1)c1ccccc1)ccs2)N1CCCC1
• InChI: InChI=1S/C24H24N4OS/c29-23(27-13-7-8-14-27)22-20(28-15-16-30-24(28)26-22)17-25-21(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12,15-16,21,25H,7-8,13-14,17H2
• InChIKey: UZKCHOPVRHVTJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (diphenylmethyl)({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• IUPAC传统名: (diphenylmethyl)({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• 别名: (diphenylmethyl){[6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.009637
• LogD (pH = 7.4): 3.5825937
• Log P: 3.869954
• 摩尔折射率: 131.5741 cm^3
• 极化性: 45.83693 Å^3
• 极化表面积: 49.64 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: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -5.37
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6