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

• ChemBase编号: 393884
• 分子式: C20H27N7OS
• 平均质量: 413.53968
• 单一同位素质量: 413.19977952
• SMILES: c1(c(n2c(n1)scc2)CN1CCN(Cc2n(ccn2)C)CC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCN(CC1)Cc1nccn1C)ccs2)N1CCCC1
• InChI: InChI=1S/C20H27N7OS/c1-23-7-4-21-17(23)15-25-10-8-24(9-11-25)14-16-18(19(28)26-5-2-3-6-26)22-20-27(16)12-13-29-20/h4,7,12-13H,2-3,5-6,8-11,14-15H2,1H3
• InChIKey: ITOMZIBMEHBWFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.842133
• LogD (pH = 7.4): 0.43070728
• Log P: 0.49425405
• 摩尔折射率: 125.8146 cm^3
• 极化性: 43.02067 Å^3
• 极化表面积: 61.91 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: 7
• 质子供体: 0
• Log P: 0.28
• LOG S: -1.46
• 极化表面积: 61.91 Å^2
• 可自由旋转的化学键: 5