1-{2-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 633519
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cc(O)nc(n1)C)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C17H21N5O4/c1-10-7-22(17(26)20-16(10)25)9-15(24)21-5-3-4-12(8-21)13-6-14(23)19-11(2)18-13/h6-7,12H,3-5,8-9H2,1-2H3,(H,18,19,23)(H,20,25,26)
• InChIKey: NLLWXSYTMPOTOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{2-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl}-5-methyl-3H-pyrimidine-2,4-dione
• 别名: 1-{2-[3-(6-hydroxy-2-methyl-4-pyrimidinyl)-1-piperidinyl]-2-oxoethyl}-5-methyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.997042
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6982778
• LogD (pH = 7.4): 0.69721514
• Log P: 0.6983026
• 摩尔折射率: 92.7401 cm^3
• 极化性: 35.05269 Å^3
• 极化表面积: 115.73 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: 6
• 质子供体: 2
• Log P: -1.29
• LOG S: -2.03
• 极化表面积: 121.18 Å^2
• 可自由旋转的化学键: 3