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

• ChemBase编号: 654621
• 分子式: C16H15N5OS2
• 平均质量: 357.4532
• 单一同位素质量: 357.07180213
• SMILES: n1c(csc1CSC)CNC(=O)c1cnc(nc1)c1cnccc1
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C16H15N5OS2/c1-23-10-14-21-13(9-24-14)8-20-16(22)12-6-18-15(19-7-12)11-3-2-4-17-5-11/h2-7,9H,8,10H2,1H3,(H,20,22)
• InChIKey: AORCYZNVRGUPBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.873375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3980393
• LogD (pH = 7.4): 1.4063019
• Log P: 1.4064099
• 摩尔折射率: 106.1713 cm^3
• 极化性: 36.7288 Å^3
• 极化表面积: 80.66 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: 1
• Log P: 1.5
• LOG S: -3.09
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 6