[3-(4-methyl-1,3-thiazol-5-yl)propyl]({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine

• ChemBase编号: 452054
• 分子式: C18H23N5OS2
• 平均质量: 389.53812
• 单一同位素质量: 389.13440238
• SMILES: c1(nc2n(c1CNCCCc1c(ncs1)C)ccs2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCCCc1scnc1C)ccs2)N1CCCC1
• InChI: InChI=1S/C18H23N5OS2/c1-13-15(26-12-20-13)5-4-6-19-11-14-16(17(24)22-7-2-3-8-22)21-18-23(14)9-10-25-18/h9-10,12,19H,2-8,11H2,1H3
• InChIKey: JXWKOXRVGLNPHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(4-methyl-1,3-thiazol-5-yl)propyl]({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• IUPAC传统名: [3-(4-methyl-1,3-thiazol-5-yl)propyl]({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• 别名: 3-(4-methyl-1,3-thiazol-5-yl)-N-{[6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1220824
• LogD (pH = 7.4): 0.52267545
• Log P: 1.7415463
• 摩尔折射率: 116.3853 cm^3
• 极化性: 39.441547 Å^3
• 极化表面积: 62.53 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: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -4.51
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 7