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

• ChemBase编号: 638436
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CC(c2nc(nc(c2)O)C)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1cc(O)nc(n1)C)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C17H21N5O4/c1-10-19-13(7-14(23)20-10)11-4-3-5-22(9-11)15(24)6-12-8-18-17(26)21(2)16(12)25/h7-8,11H,3-6,9H2,1-2H3,(H,18,26)(H,19,20,23)
• InChIKey: QRUMJAGJMHVZMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.542511
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.32037434
• LogD (pH = 7.4): 0.3200795
• Log P: 0.32038948
• 摩尔折射率: 92.9219 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: -0.67
• LOG S: -2.56
• 极化表面积: 121.18 Å^2
• 可自由旋转的化学键: 3