2-methyl-6-[1-(thiophene-3-carbonyl)piperidin-4-yl]pyrimidin-4-ol

• ChemBase编号: 665651
• 分子式: C15H17N3O2S
• 平均质量: 303.37938
• 单一同位素质量: 303.1041478
• SMILES: C(=O)(c1cscc1)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)C(=O)c1cscc1
• InChI: InChI=1S/C15H17N3O2S/c1-10-16-13(8-14(19)17-10)11-2-5-18(6-3-11)15(20)12-4-7-21-9-12/h4,7-9,11H,2-3,5-6H2,1H3,(H,16,17,19)
• InChIKey: KKMKGNVJDJVZDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[1-(thiophene-3-carbonyl)piperidin-4-yl]pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-[1-(thiophene-3-carbonyl)piperidin-4-yl]pyrimidin-4-ol
• 别名: 2-methyl-6-[1-(3-thienylcarbonyl)-4-piperidinyl]-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): 2.3067558
• LogD (pH = 7.4): 2.306757
• Log P: 2.3067677
• 摩尔折射率: 82.0064 cm^3
• 极化性: 30.524551 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 0.04
• LOG S: -2.76
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2