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

• ChemBase编号: 586712
• 分子式: C15H18N4O5S
• 平均质量: 366.39222
• 单一同位素质量: 366.0997907
• SMILES: S(=O)(=O)(c1c(=O)[nH]c(=O)[nH]c1)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)S(=O)(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C15H18N4O5S/c1-10-2-3-12(16-8-10)15(22)4-6-19(7-5-15)25(23,24)11-9-17-14(21)18-13(11)20/h2-3,8-9,22H,4-7H2,1H3,(H2,17,18,20,21)
• InChIKey: BMKOQPQLUWNHJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.256897
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.2159244
• LogD (pH = 7.4): -1.1049272
• Log P: -1.0972664
• 摩尔折射率: 88.6459 cm^3
• 极化性: 34.584385 Å^3
• 极化表面积: 128.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.52
• LOG S: -2.93
• 极化表面积: 136.22 Å^2
• 可自由旋转的化学键: 2