N-methyl-2-(methylsulfanyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 625034
• 分子式: C12H13N3OS2
• 平均质量: 279.38112
• 单一同位素质量: 279.05000405
• SMILES: c1(nc(sc1)SC)C(=O)N(Cc1cnccc1)C
• Canonical SMILES: CSc1scc(n1)C(=O)N(Cc1cccnc1)C
• InChI: InChI=1S/C12H13N3OS2/c1-15(7-9-4-3-5-13-6-9)11(16)10-8-18-12(14-10)17-2/h3-6,8H,7H2,1-2H3
• InChIKey: RHXYNWJSTKPOPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(methylsulfanyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-methyl-2-(methylsulfanyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
• 别名: N-methyl-2-(methylthio)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0628753
• LogD (pH = 7.4): 2.1341395
• Log P: 2.1351492
• 摩尔折射率: 74.4541 cm^3
• 极化性: 28.269579 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 0.29
• LOG S: -1.5
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4