2-(adamantan-1-yl)-4-hydroxy-N-(1,2-oxazol-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 570407
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C12(c3nc(c(C(=O)NCc4nocc4)cn3)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)NCc1nocc1
• InChI: InChI=1S/C19H22N4O3/c24-16(20-9-14-1-2-26-23-14)15-10-21-18(22-17(15)25)19-6-11-3-12(7-19)5-13(4-11)8-19/h1-2,10-13H,3-9H2,(H,20,24)(H,21,22,25)
• InChIKey: TVAAWAXNTGDMIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-4-hydroxy-N-(1,2-oxazol-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(adamantan-1-yl)-4-hydroxy-N-(1,2-oxazol-3-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-(1-adamantyl)-4-hydroxy-N-(isoxazol-3-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.858563
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4618146
• LogD (pH = 7.4): 3.4616716
• Log P: 3.461818
• 摩尔折射率: 94.8932 cm^3
• 极化性: 35.61916 Å^3
• 极化表面积: 101.14 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: 6
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.71
• 极化表面积: 101.14 Å^2
• 可自由旋转的化学键: 4