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

• ChemBase编号: 437901
• 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)NCCn4ncc(c4)C)cn3)O)CC3CC(C2)CC(C1)C3
• Canonical SMILES: Cc1cnn(c1)CCNC(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H27N5O2/c1-13-10-24-26(12-13)3-2-22-18(27)17-11-23-20(25-19(17)28)21-7-14-4-15(8-21)6-16(5-14)9-21/h10-12,14-16H,2-9H2,1H3,(H,22,27)(H,23,25,28)
• InChIKey: SPHDSAPJQPVPCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.8715315
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7507968
• LogD (pH = 7.4): 3.7507768
• Log P: 3.7509208
• 摩尔折射率: 117.3944 cm^3
• 极化性: 40.011555 Å^3
• 极化表面积: 92.93 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: 5
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.56
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5