N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-(2-methylphenyl)-N-(propan-2-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 441775
• 分子式: C21H23N5OS
• 平均质量: 393.50522
• 单一同位素质量: 393.16233138
• SMILES: c1(n2c(nc(c2)c2c(C)cccc2)sc1)C(=O)N(Cc1n(ccn1)C)C(C)C
• Canonical SMILES: CC(N(C(=O)c1csc2n1cc(n2)c1ccccc1C)Cc1nccn1C)C
• InChI: InChI=1S/C21H23N5OS/c1-14(2)25(12-19-22-9-10-24(19)4)20(27)18-13-28-21-23-17(11-26(18)21)16-8-6-5-7-15(16)3/h5-11,13-14H,12H2,1-4H3
• InChIKey: VPJNULVKOVEYPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-(2-methylphenyl)-N-(propan-2-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-isopropyl-N-[(1-methylimidazol-2-yl)methyl]-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6839807
• LogD (pH = 7.4): 3.2163005
• Log P: 3.23397
• 摩尔折射率: 123.0256 cm^3
• 极化性: 43.058914 Å^3
• 极化表面积: 55.43 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: 2.84
• LOG S: -4.79
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4