2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 844339
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)NCc1c(Oc2c(C)cccc2)nccc1
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C20H20N4O4/c1-13-6-3-4-8-16(13)28-19-15(7-5-9-21-19)10-22-17(25)12-24-11-14(2)18(26)23-20(24)27/h3-9,11H,10,12H2,1-2H3,(H,22,25)(H,23,26,27)
• InChIKey: RLRGLGMYDDUNDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.00141
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7735404
• LogD (pH = 7.4): 1.7725447
• Log P: 1.773619
• 摩尔折射率: 102.0778 cm^3
• 极化性: 38.94502 Å^3
• 极化表面积: 100.63 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: 0.95
• LOG S: -2.79
• 极化表面积: 106.08 Å^2
• 可自由旋转的化学键: 6