N-methyl-2-(methylsulfanyl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 784653
• 分子式: C15H14N4OS3
• 平均质量: 362.49286
• 单一同位素质量: 362.03297409
• SMILES: n1c(scc1CN(C(=O)c1cnc(nc1)SC)C)c1sccc1
• Canonical SMILES: CSc1ncc(cn1)C(=O)N(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C15H14N4OS3/c1-19(14(20)10-6-16-15(21-2)17-7-10)8-11-9-23-13(18-11)12-4-3-5-22-12/h3-7,9H,8H2,1-2H3
• InChIKey: SHXWYAPZSGICBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(methylsulfanyl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-2-(methylsulfanyl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-5-carboxamide
• 别名: N-methyl-2-(methylthio)-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.921358
• LogD (pH = 7.4): 2.9213867
• Log P: 2.9213872
• 摩尔折射率: 105.5893 cm^3
• 极化性: 36.333595 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.7
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5