5-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 844361
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H20N4O4/c1-11-2-3-13(18-9-11)17(25)4-6-21(7-5-17)14(22)8-12-10-19-16(24)20-15(12)23/h2-3,9-10,25H,4-8H2,1H3,(H2,19,20,23,24)
• InChIKey: NCVFKTUQOOTANW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-oxoethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.673423
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1657221
• LogD (pH = 7.4): -1.0511179
• Log P: -1.0471034
• 摩尔折射率: 88.9472 cm^3
• 极化性: 34.079224 Å^3
• 极化表面积: 111.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.39
• LOG S: -2.69
• 极化表面积: 119.15 Å^2
• 可自由旋转的化学键: 3