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

• ChemBase编号: 487494
• 分子式: C18H17N5O4
• 平均质量: 367.35868
• 单一同位素质量: 367.12805405
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: O=C(Cc1c[nH]c(=O)[nH]c1=O)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C18H17N5O4/c1-11-4-5-14(10-20-11)27-17-12(3-2-6-19-17)8-21-15(24)7-13-9-22-18(26)23-16(13)25/h2-6,9-10H,7-8H2,1H3,(H,21,24)(H2,22,23,25,26)
• InChIKey: WETYSCCDOYXTGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 3
• Log P: -0.02
• LOG S: -3.17
• 极化表面积: 129.83 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.673673
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5404507
• LogD (pH = 7.4): -0.40776727
• Log P: -0.40343702
• 摩尔折射率: 94.7563 cm^3
• 极化性: 36.247147 Å^3
• 极化表面积: 122.31 Å^2
• 可自由旋转的化学键: 6