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

• ChemBase编号: 839552
• 分子式: C14H17N5OS
• 平均质量: 303.38268
• 单一同位素质量: 303.11538119
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(C(=O)c1cn2c(n1)scc2)Cc1nccn1C
• InChI: InChI=1S/C14H17N5OS/c1-3-5-18(10-12-15-4-6-17(12)2)13(20)11-9-19-7-8-21-14(19)16-11/h4,6-9H,3,5,10H2,1-2H3
• InChIKey: GORHKFCWSTYRTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.71066916
• LogD (pH = 7.4): 1.2416093
• Log P: 1.2592695
• 摩尔折射率: 93.0759 cm^3
• 极化性: 30.398981 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: 3
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.92
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 5