3-(4-methyl-1,3-thiazol-5-yl)-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}propanamide

• ChemBase编号: 517352
• 分子式: C15H15N5OS2
• 平均质量: 345.4425
• 单一同位素质量: 345.07180213
• SMILES: n1c(scc1CNC(=O)CCc1c(ncs1)C)c1ncccn1
• Canonical SMILES: O=C(CCc1scnc1C)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C15H15N5OS2/c1-10-12(23-9-19-10)3-4-13(21)18-7-11-8-22-15(20-11)14-16-5-2-6-17-14/h2,5-6,8-9H,3-4,7H2,1H3,(H,18,21)
• InChIKey: XVLWNMVACRQUCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• 别名: 3-(4-methyl-1,3-thiazol-5-yl)-N-{[2-(2-pyrimidinyl)-1,3-thiazol-4-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.5249
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6998217
• LogD (pH = 7.4): 1.7001965
• Log P: 1.7002013
• 摩尔折射率: 109.7631 cm^3
• 极化性: 33.72436 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: 0.39
• LOG S: -2.05
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 6