2-{[2-(adamantan-1-yl)-4-hydroxypyrimidin-5-yl]formamido}-N-(propan-2-yl)acetamide

• ChemBase编号: 722004
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C12(c3nc(c(C(=O)NCC(=O)NC(C)C)cn3)O)CC3CC(C2)CC(C1)C3
• Canonical SMILES: CC(NC(=O)CNC(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C20H28N4O3/c1-11(2)23-16(25)10-21-17(26)15-9-22-19(24-18(15)27)20-6-12-3-13(7-20)5-14(4-12)8-20/h9,11-14H,3-8,10H2,1-2H3,(H,21,26)(H,23,25)(H,22,24,27)
• InChIKey: NIXIWSKZCDBVMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(adamantan-1-yl)-4-hydroxypyrimidin-5-yl]formamido}-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-{[2-(adamantan-1-yl)-4-hydroxypyrimidin-5-yl]formamido}-N-isopropylacetamide
• 别名: 2-(1-adamantyl)-4-hydroxy-N-[2-(isopropylamino)-2-oxoethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.86378
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.8417883
• LogD (pH = 7.4): 2.8416467
• Log P: 2.8417916
• 摩尔折射率: 101.3317 cm^3
• 极化性: 38.597134 Å^3
• 极化表面积: 104.21 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: 5
• 质子供体: 3
• Log P: 2.37
• LOG S: -3.94
• 极化表面积: 104.21 Å^2
• 可自由旋转的化学键: 5