2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)acetamide

• ChemBase编号: 425695
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C20H21N5O3/c1-12-6-7-16(11-22-12)28-20-15(5-4-8-21-20)10-23-18(26)9-17-13(2)24-14(3)25-19(17)27/h4-8,11H,9-10H2,1-3H3,(H,23,26)(H,24,25,27)
• InChIKey: SFYNBZAQABAUQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.217227
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.0077800043
• LogD (pH = 7.4): 0.13698044
• Log P: 0.14484274
• 摩尔折射率: 103.9558 cm^3
• 极化性: 39.394646 Å^3
• 极化表面积: 105.57 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: 6
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.39
• 极化表面积: 109.86 Å^2
• 可自由旋转的化学键: 6