3-ethyl-5-hydroxy-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]adamantane-1-carboxamide

• ChemBase编号: 839821
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C12(C(=O)NCCc3nc(nc(c3)O)C)CC3(CC(C1)(CC(C2)C3)CC)O
• Canonical SMILES: CCC12CC3CC(C1)(O)CC(C2)(C3)C(=O)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C20H29N3O3/c1-3-18-7-14-8-19(10-18,12-20(26,9-14)11-18)17(25)21-5-4-15-6-16(24)23-13(2)22-15/h6,14,26H,3-5,7-12H2,1-2H3,(H,21,25)(H,22,23,24)
• InChIKey: YZEOUYUEROFXPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-hydroxy-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]adamantane-1-carboxamide
• IUPAC传统名: 3-ethyl-5-hydroxy-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]adamantane-1-carboxamide
• 别名: 3-ethyl-5-hydroxy-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]adamantane-1-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.1677938
• LogD (pH = 7.4): 2.1678004
• Log P: 2.1678112
• 摩尔折射率: 98.2383 cm^3
• 极化性: 38.19581 Å^3
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.007658

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.17
• LOG S: -3.68
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 5