N-[2-(3-ethylphenoxy)ethyl]-4-hydroxy-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 647095
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(c(nc(nc1)c1cnccc1)O)C(=O)N(CCOc1cc(ccc1)CC)C
• Canonical SMILES: CCc1cccc(c1)OCCN(C(=O)c1cnc(nc1O)c1cccnc1)C
• InChI: InChI=1S/C21H22N4O3/c1-3-15-6-4-8-17(12-15)28-11-10-25(2)21(27)18-14-23-19(24-20(18)26)16-7-5-9-22-13-16/h4-9,12-14H,3,10-11H2,1-2H3,(H,23,24,26)
• InChIKey: QBANACVHZVDBJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-ethylphenoxy)ethyl]-4-hydroxy-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(3-ethylphenoxy)ethyl]-4-hydroxy-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(3-ethylphenoxy)ethyl]-4-hydroxy-N-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.744053
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.9207785
• LogD (pH = 7.4): 3.9284618
• Log P: 3.9287555
• 摩尔折射率: 117.3371 cm^3
• 极化性: 40.768776 Å^3
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.98
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 7