2-(adamantan-1-yl)-4-hydroxy-N-(3-hydroxy-3-methylbutyl)-N-methylpyrimidine-5-carboxamide

• ChemBase编号: 664254
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: c1(c(nc(C23CC4CC(C2)CC(C3)C4)nc1)O)C(=O)N(CCC(O)(C)C)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)CCC(O)(C)C
• InChI: InChI=1S/C21H31N3O3/c1-20(2,27)4-5-24(3)18(26)16-12-22-19(23-17(16)25)21-9-13-6-14(10-21)8-15(7-13)11-21/h12-15,27H,4-11H2,1-3H3,(H,22,23,25)
• InChIKey: USBWDXOTHYIJFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-4-hydroxy-N-(3-hydroxy-3-methylbutyl)-N-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-(adamantan-1-yl)-4-hydroxy-N-(3-hydroxy-3-methylbutyl)-N-methylpyrimidine-5-carboxamide
• 别名: 2-(1-adamantyl)-4-hydroxy-N-(3-hydroxy-3-methylbutyl)-N-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.86901
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2957888
• LogD (pH = 7.4): 3.2956486
• Log P: 3.2957919
• 摩尔折射率: 104.4722 cm^3
• 极化性: 39.825165 Å^3
• 极化表面积: 86.55 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: 2
• Log P: 1.83
• LOG S: -3.49
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 5