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

• ChemBase编号: 564524
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)C)c(nc(C23CC4CC(C2)CC(C3)C4)nc1)O
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C21H27N5O2/c1-25(11-16-9-23-26(2)12-16)19(28)17-10-22-20(24-18(17)27)21-6-13-3-14(7-21)5-15(4-13)8-21/h9-10,12-15H,3-8,11H2,1-2H3,(H,22,24,27)
• InChIKey: QYXDIUPQXKFSOI-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-pyrazol-4-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(adamantan-1-yl)-4-hydroxy-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-(1-adamantyl)-4-hydroxy-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.864873
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4177306
• LogD (pH = 7.4): 3.4176683
• Log P: 3.417814
• 摩尔折射率: 117.7735 cm^3
• 极化性: 40.0052 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: 1.26
• LOG S: -3.06
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4