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

• ChemBase编号: 485049
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1cc(O)nc(n1)C)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H21N5O4/c1-9-12(16(25)21-17(26)18-9)7-15(24)22-5-3-11(4-6-22)13-8-14(23)20-10(2)19-13/h8,11H,3-7H2,1-2H3,(H,19,20,23)(H2,18,21,25,26)
• InChIKey: IBMRELOLQVWMJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.934038
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.08075995
• LogD (pH = 7.4): 0.07953061
• Log P: 0.08078765
• 摩尔折射率: 93.9983 cm^3
• 极化性: 35.052807 Å^3
• 极化表面积: 124.52 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: 3
• Log P: -0.55
• LOG S: -2.66
• 极化表面积: 132.04 Å^2
• 可自由旋转的化学键: 3