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

• ChemBase编号: 713963
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: c1(c(n2c(n1)scc2)CN1CC(C(=O)N)CCC1)C(=O)N1CCCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)Cc1c(nc2n1ccs2)C(=O)N1CCCC1
• InChI: InChI=1S/C17H23N5O2S/c18-15(23)12-4-3-5-20(10-12)11-13-14(16(24)21-6-1-2-7-21)19-17-22(13)8-9-25-17/h8-9,12H,1-7,10-11H2,(H2,18,23)
• InChIKey: HHKUPJWIQCUHCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 36.41219 Å^3
• 极化表面积: 83.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.509511
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7534975
• LogD (pH = 7.4): -0.14778672
• Log P: 0.16636434
• 摩尔折射率: 108.0235 cm^3

Provided by Chembridge

• 极化表面积: 83.94 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.16