2-(adamantan-1-yl)-4-hydroxy-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 366601
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)C)c(nc(C23CC4CC(C2)CC(C3)C4)nc1)O
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)Cc1nccn1C
• InChI: InChI=1S/C21H27N5O2/c1-25-4-3-22-17(25)12-26(2)19(28)16-11-23-20(24-18(16)27)21-8-13-5-14(9-21)7-15(6-13)10-21/h3-4,11,13-15H,5-10,12H2,1-2H3,(H,23,24,27)
• InChIKey: JCDBGWYGBXXEIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-4-hydroxy-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(adamantan-1-yl)-4-hydroxy-N-methyl-N-[(1-methylimidazol-2-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-(1-adamantyl)-4-hydroxy-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.862695
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.749822
• LogD (pH = 7.4): 3.3028007
• Log P: 3.3211336
• 摩尔折射率: 106.0486 cm^3
• 极化性: 40.01258 Å^3
• 极化表面积: 84.14 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: 1
• Log P: 1.33
• LOG S: -3.12
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4