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

• ChemBase编号: 576042
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C12(c3nc(c(C(=O)NCc4noc(c4)C)cn3)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: Cc1onc(c1)CNC(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H24N4O3/c1-11-2-15(24-27-11)9-21-17(25)16-10-22-19(23-18(16)26)20-6-12-3-13(7-20)5-14(4-12)8-20/h2,10,12-14H,3-9H2,1H3,(H,21,25)(H,22,23,26)
• InChIKey: QKNDTPGDOSPRSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.858945
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6183386
• LogD (pH = 7.4): 3.6181967
• Log P: 3.618343
• 摩尔折射率: 100.0429 cm^3
• 极化性: 37.375893 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: 2.71
• LOG S: -4.2
• 极化表面积: 101.14 Å^2
• 可自由旋转的化学键: 4