2-(adamantan-1-yl)-4-hydroxy-N-(2-methanesulfonylethyl)pyrimidine-5-carboxamide

• ChemBase编号: 580290
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: C12(c3nc(c(C(=O)NCCS(=O)(=O)C)cn3)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)NCCS(=O)(=O)C
• InChI: InChI=1S/C18H25N3O4S/c1-26(24,25)3-2-19-15(22)14-10-20-17(21-16(14)23)18-7-11-4-12(8-18)6-13(5-11)9-18/h10-13H,2-9H2,1H3,(H,19,22)(H,20,21,23)
• InChIKey: VBSMHJLGGBNIJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-4-hydroxy-N-(2-methanesulfonylethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(adamantan-1-yl)-4-hydroxy-N-(2-methanesulfonylethyl)pyrimidine-5-carboxamide
• 别名: 2-(1-adamantyl)-4-hydroxy-N-[2-(methylsulfonyl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.871991
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8854344
• LogD (pH = 7.4): 1.8852953
• Log P: 1.8854375
• 摩尔折射率: 97.4282 cm^3
• 极化性: 37.923313 Å^3
• 极化表面积: 109.25 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: 6
• 质子供体: 2
• Log P: 1.43
• LOG S: -3.19
• 极化表面积: 109.25 Å^2
• 可自由旋转的化学键: 5