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

• ChemBase编号: 456073
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: c1(nc(sc1)NC)C(=O)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: CNc1scc(n1)C(=O)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C17H17N5O2S/c1-11-5-6-13(9-20-11)24-16-12(4-3-7-19-16)8-21-15(23)14-10-25-17(18-2)22-14/h3-7,9-10H,8H2,1-2H3,(H,18,22)(H,21,23)
• InChIKey: RPLUMIZHHBQMCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.542896
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6274837
• LogD (pH = 7.4): 1.7624264
• Log P: 1.7644765
• 摩尔折射率: 95.9812 cm^3
• 极化性: 35.702297 Å^3
• 极化表面积: 89.03 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: 2
• Log P: 0.87
• LOG S: -2.53
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 6