6-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol

• ChemBase编号: 646230
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(C(=O)N2CCC(c3nc(nc(c3)O)C)CC2)c(oc(c1)C)C
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C17H21N3O3/c1-10-8-14(11(2)23-10)17(22)20-6-4-13(5-7-20)15-9-16(21)19-12(3)18-15/h8-9,13H,4-7H2,1-3H3,(H,18,19,21)
• InChIKey: JKNNPRSZKVRYCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol
• 别名: 6-[1-(2,5-dimethyl-3-furoyl)-4-piperidinyl]-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.000986
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0622735
• LogD (pH = 7.4): 2.0622747
• Log P: 2.0622854
• 摩尔折射率: 87.7134 cm^3
• 极化性: 32.256977 Å^3
• 极化表面积: 79.46 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: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.05
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 2