N-[1-(3-hydroxyadamantan-1-yl)ethyl]-2-methoxypyrimidine-5-carboxamide

• ChemBase编号: 615795
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C12(CC3(CC(C1)CC(C2)C3)O)C(NC(=O)c1cnc(nc1)OC)C
• Canonical SMILES: COc1ncc(cn1)C(=O)NC(C12CC3CC(C1)CC(C2)(C3)O)C
• InChI: InChI=1S/C18H25N3O3/c1-11(21-15(22)14-8-19-16(24-2)20-9-14)17-4-12-3-13(5-17)7-18(23,6-12)10-17/h8-9,11-13,23H,3-7,10H2,1-2H3,(H,21,22)
• InChIKey: ASOKISGXZQGKFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-hydroxyadamantan-1-yl)ethyl]-2-methoxypyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(3-hydroxyadamantan-1-yl)ethyl]-2-methoxypyrimidine-5-carboxamide
• 别名: N-[1-(3-hydroxy-1-adamantyl)ethyl]-2-methoxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.316881
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1724236
• LogD (pH = 7.4): 1.1724235
• Log P: 1.172424
• 摩尔折射率: 89.392 cm^3
• 极化性: 34.470005 Å^3
• 极化表面积: 84.34 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: 5
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.7
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 4