1-{5-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 699398
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C17H19N3O3S/c1-10(21)14-3-4-15(24-14)17(23)20-7-5-12(6-8-20)13-9-16(22)19-11(2)18-13/h3-4,9,12H,5-8H2,1-2H3,(H,18,19,22)
• InChIKey: RFBCZTLRKUJUNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{5-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-(5-{[4-(6-hydroxy-2-methyl-4-pyrimidinyl)-1-piperidinyl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 12.000092
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.125361
• LogD (pH = 7.4): 2.125362
• Log P: 2.125373
• 摩尔折射率: 91.9774 cm^3
• 极化性: 34.30825 Å^3
• 极化表面积: 83.39 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: 5
• 质子供体: 1
• Log P: -0.13
• LOG S: -2.92
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 3