2-(adamantan-1-yl)-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 733476
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: C12(c3nc(c(C(=O)NCc4nnc(o4)CC)cn3)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: CCc1nnc(o1)CNC(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H25N5O3/c1-2-15-24-25-16(28-15)10-21-17(26)14-9-22-19(23-18(14)27)20-6-11-3-12(7-20)5-13(4-11)8-20/h9,11-13H,2-8,10H2,1H3,(H,21,26)(H,22,23,27)
• InChIKey: FRFIJDSXXZENHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-hydroxypyrimidine-5-carboxamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-hydroxypyrimidine-5-carboxamide
• 别名: 2-(1-adamantyl)-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.850066
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7813168
• LogD (pH = 7.4): 2.7811708
• Log P: 2.78132
• 摩尔折射率: 103.2936 cm^3
• 极化性: 38.369263 Å^3
• 极化表面积: 114.03 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: 7
• 质子供体: 2
• Log P: 2.53
• LOG S: -4.16
• 极化表面积: 114.03 Å^2
• 可自由旋转的化学键: 5