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

• ChemBase编号: 358412
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C12(c3nc(c(C(=O)NC(c4cn(nc4)C)C)cn3)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: Cn1ncc(c1)C(NC(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C21H27N5O2/c1-12(16-9-23-26(2)11-16)24-18(27)17-10-22-20(25-19(17)28)21-6-13-3-14(7-21)5-15(4-13)8-21/h9-15H,3-8H2,1-2H3,(H,24,27)(H,22,25,28)
• InChIKey: JCOKRCPSNXFKDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.866787
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5926418
• LogD (pH = 7.4): 3.5925767
• Log P: 3.5927217
• 摩尔折射率: 117.2956 cm^3
• 极化性: 40.004997 Å^3
• 极化表面积: 92.93 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: 2.68
• LOG S: -4.27
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 4