6-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 573907
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCN(CC1)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C17H21N5O4/c1-10-18-12(8-14(23)19-10)11-4-6-22(7-5-11)16(25)13-9-15(24)21(3)17(26)20(13)2/h8-9,11H,4-7H2,1-3H3,(H,18,19,23)
• InChIKey: FVWWFNORTKWJPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-{[4-(6-hydroxy-2-methyl-4-pyrimidinyl)-1-piperidinyl]carbonyl}-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 12.000986
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.45939198
• LogD (pH = 7.4): 0.45939347
• Log P: 0.45940423
• 摩尔折射率: 94.6544 cm^3
• 极化性: 35.052807 Å^3
• 极化表面积: 106.94 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: 1
• Log P: -1.01
• LOG S: -2.27
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 2