N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

• ChemBase编号: 671253
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: O=C(Cc1cnc([nH]c1=O)C)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C21H22N4O3/c1-13-6-4-7-14(2)19(13)28-21-16(8-5-9-22-21)11-24-18(26)10-17-12-23-15(3)25-20(17)27/h4-9,12H,10-11H2,1-3H3,(H,24,26)(H,23,25,27)
• InChIKey: QETQICWZSYZJJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)acetamide
• 别名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.235162
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.055771
• LogD (pH = 7.4): 2.0503356
• Log P: 2.055915
• 摩尔折射率: 105.7845 cm^3
• 极化性: 40.201305 Å^3
• 极化表面积: 92.68 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: 2
• Log P: 1.43
• LOG S: -3.18
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 6