6-(dimethylamino)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}pyridine-3-carboxamide

• ChemBase编号: 639734
• 分子式: C14H17N5OS
• 平均质量: 303.38268
• 单一同位素质量: 303.11538119
• SMILES: c12nc(cn1CCS2)CNC(=O)c1cnc(N(C)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N(C)C)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C14H17N5OS/c1-18(2)12-4-3-10(7-15-12)13(20)16-8-11-9-19-5-6-21-14(19)17-11/h3-4,7,9H,5-6,8H2,1-2H3,(H,16,20)
• InChIKey: BWDWNYXBHGGXIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(dimethylamino)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}pyridine-3-carboxamide
• IUPAC传统名: 6-(dimethylamino)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}pyridine-3-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-6-(dimethylamino)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.433232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1801497
• LogD (pH = 7.4): 1.3227739
• Log P: 1.324799
• 摩尔折射率: 85.0266 cm^3
• 极化性: 31.294691 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.4
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4