N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 501312
• 分子式: C17H16N4O2S2
• 平均质量: 372.46454
• 单一同位素质量: 372.07146777
• SMILES: c1(nc(sc1)SC)C(=O)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: CSc1scc(n1)C(=O)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C17H16N4O2S2/c1-11-5-6-13(9-19-11)23-16-12(4-3-7-18-16)8-20-15(22)14-10-25-17(21-14)24-2/h3-7,9-10H,8H2,1-2H3,(H,20,22)
• InChIKey: OHHYPVLKWYLMGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• 别名: N-({2-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl}methyl)-2-(methylthio)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.098306
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7829306
• LogD (pH = 7.4): 2.9178655
• Log P: 2.9199157
• 摩尔折射率: 98.5463 cm^3
• 极化性: 37.634632 Å^3
• 极化表面积: 77.0 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: 2.68
• LOG S: -5.75
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 5