4-(3-hydroxy-3-methylbutyl)-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}benzamide

• ChemBase编号: 483820
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: n1c(scc1CNC(=O)c1ccc(cc1)CCC(O)(C)C)c1ncccn1
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C20H22N4O2S/c1-20(2,26)9-8-14-4-6-15(7-5-14)18(25)23-12-16-13-27-19(24-16)17-21-10-3-11-22-17/h3-7,10-11,13,26H,8-9,12H2,1-2H3,(H,23,25)
• InChIKey: REGLEQLKZIWUFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.808666
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7739794
• LogD (pH = 7.4): 2.7739797
• Log P: 2.7739797
• 摩尔折射率: 126.6016 cm^3
• 极化性: 39.976162 Å^3
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.82
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 7