2,6-dimethoxy-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 706866
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: c1(C(=O)N(Cc2nc(sc2)C(C)C)C)c(nc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(n1)OC)C(=O)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C16H21N3O3S/c1-10(2)15-17-11(9-23-15)8-19(3)16(20)12-6-7-13(21-4)18-14(12)22-5/h6-7,9-10H,8H2,1-5H3
• InChIKey: JQSNQXWTRZWRAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-2,6-dimethoxy-N-methylpyridine-3-carboxamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-2,6-dimethoxy-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7578657
• LogD (pH = 7.4): 2.7584555
• Log P: 2.758463
• 摩尔折射率: 89.2672 cm^3
• 极化性: 33.859043 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.08
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 6