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

• ChemBase编号: 627382
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: n1c(scc1CNC(=O)CC12CC3CC(C1)CC(C2)C3)c1ncccn1
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C20H24N4OS/c25-17(10-20-7-13-4-14(8-20)6-15(5-13)9-20)23-11-16-12-26-19(24-16)18-21-2-1-3-22-18/h1-3,12-15H,4-11H2,(H,23,25)
• InChIKey: FSXCOBIAFBKTPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.053387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.056738
• LogD (pH = 7.4): 3.0567381
• Log P: 3.0567381
• 摩尔折射率: 120.996 cm^3
• 极化性: 38.91885 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.45
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5