N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

• ChemBase编号: 423961
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: c1(n2c(nc1C)scc2)C(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: O=C(c1c(C)nc2n1ccs2)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C16H21N5OS/c1-11-13(21-7-8-23-15(21)18-11)14(22)19-12(16(2,3)4)9-20-6-5-17-10-20/h5-8,10,12H,9H2,1-4H3,(H,19,22)
• InChIKey: VXIRAXUOLRGVIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.852128
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9756297
• LogD (pH = 7.4): 1.4408497
• Log P: 1.5079364
• 摩尔折射率: 101.7095 cm^3
• 极化性: 34.069157 Å^3
• 极化表面积: 64.22 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: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.4
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5