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

• ChemBase编号: 497244
• 分子式: C23H29N5OS
• 平均质量: 423.57426
• 单一同位素质量: 423.20928157
• SMILES: c1(c(n2c(n1)scc2)CN1CCN(Cc2cc(ccc2)C)CC1)C(=O)N1CCCC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)Cc1c(nc2n1ccs2)C(=O)N1CCCC1
• InChI: InChI=1S/C23H29N5OS/c1-18-5-4-6-19(15-18)16-25-9-11-26(12-10-25)17-20-21(22(29)27-7-2-3-8-27)24-23-28(20)13-14-30-23/h4-6,13-15H,2-3,7-12,16-17H2,1H3
• InChIKey: SELLYSBNEXSOSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylphenyl)methyl]-4-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-[(3-methylphenyl)methyl]-4-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperazine
• 别名: 5-{[4-(3-methylbenzyl)-1-piperazinyl]methyl}-6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.44854647
• LogD (pH = 7.4): 2.2004242
• Log P: 2.829303
• 摩尔折射率: 133.6773 cm^3
• 极化性: 46.176765 Å^3
• 极化表面积: 44.09 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: 0
• Log P: 2.93
• LOG S: -2.69
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 5