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

• ChemBase编号: 759742
• 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(CCCOc1c(C)cccc1)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)c1cccnc1)CCCOc1ccccc1C
• InChI: InChI=1S/C21H22N4O3/c1-15-7-3-4-9-18(15)28-12-6-11-25(2)21(27)17-14-23-19(24-20(17)26)16-8-5-10-22-13-16/h3-5,7-10,13-14H,6,11-12H2,1-2H3,(H,23,24,26)
• InChIKey: SHYMSJIKMXAENL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.745891
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5735946
• LogD (pH = 7.4): 3.5812788
• Log P: 3.5815718
• 摩尔折射率: 117.6015 cm^3
• 极化性: 40.770504 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: 2.17
• LOG S: -3.81
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 7