2-(adamantan-1-yl)-4-hydroxy-N-(2-hydroxyethyl)-N-methylpyrimidine-5-carboxamide

• ChemBase编号: 569251
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(c(nc(C23CC4CC(C3)CC(C2)C4)nc1)O)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C18H25N3O3/c1-21(2-3-22)16(24)14-10-19-17(20-15(14)23)18-7-11-4-12(8-18)6-13(5-11)9-18/h10-13,22H,2-9H2,1H3,(H,19,20,23)
• InChIKey: CPCWZYXXUBHWJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-4-hydroxy-N-(2-hydroxyethyl)-N-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-(adamantan-1-yl)-4-hydroxy-N-(2-hydroxyethyl)-N-methylpyrimidine-5-carboxamide
• 别名: 2-(1-adamantyl)-4-hydroxy-N-(2-hydroxyethyl)-N-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.867207
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.657298
• LogD (pH = 7.4): 2.6571574
• Log P: 2.6573014
• 摩尔折射率: 90.5498 cm^3
• 极化性: 34.32027 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.39
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 4