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

• ChemBase编号: 735255
• 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)NCc4cn(nc4)CC)cn3)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: CCn1ncc(c1)CNC(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H27N5O2/c1-2-26-12-16(10-24-26)9-22-18(27)17-11-23-20(25-19(17)28)21-6-13-3-14(7-21)5-15(4-13)8-21/h10-15H,2-9H2,1H3,(H,22,27)(H,23,25,28)
• InChIKey: YMZWPNHSXYFUST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.865536
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5319326
• LogD (pH = 7.4): 3.531866
• Log P: 3.5320113
• 摩尔折射率: 117.6254 cm^3
• 极化性: 40.005238 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: 2.87
• LOG S: -4.43
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5