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

• ChemBase编号: 568082
• 分子式: C17H15N5O4
• 平均质量: 353.3321
• 单一同位素质量: 353.11240399
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNC(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H15N5O4/c1-10-4-5-12(8-19-10)26-16-11(3-2-6-18-16)7-20-14(23)13-9-21-17(25)22-15(13)24/h2-6,8-9H,7H2,1H3,(H,20,23)(H2,21,22,24,25)
• InChIKey: OHLFDFIEURFTMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.974717
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.4732001
• LogD (pH = 7.4): -0.3494026
• Log P: -0.3360713
• 摩尔折射率: 90.2071 cm^3
• 极化性: 34.41777 Å^3
• 极化表面积: 122.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.37
• LOG S: -2.77
• 极化表面积: 129.83 Å^2
• 可自由旋转的化学键: 5