N-ethyl-4-hydroxy-2-(3-methylphenyl)-N-[2-(1H-pyrazol-1-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 596381
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c(nc(nc1)c1cc(ccc1)C)O)C(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)c1cccc(c1)C)CCn1cccn1
• InChI: InChI=1S/C19H21N5O2/c1-3-23(10-11-24-9-5-8-21-24)19(26)16-13-20-17(22-18(16)25)15-7-4-6-14(2)12-15/h4-9,12-13H,3,10-11H2,1-2H3,(H,20,22,25)
• InChIKey: YIMKWIMHJOYNJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-hydroxy-2-(3-methylphenyl)-N-[2-(1H-pyrazol-1-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: N-ethyl-4-hydroxy-2-(3-methylphenyl)-N-[2-(pyrazol-1-yl)ethyl]pyrimidine-5-carboxamide
• 别名: N-ethyl-4-hydroxy-2-(3-methylphenyl)-N-[2-(1H-pyrazol-1-yl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.78181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6307425
• LogD (pH = 7.4): 3.6307015
• Log P: 3.6308787
• 摩尔折射率: 122.0818 cm^3
• 极化性: 37.793407 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.29
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6