6-[1-(dimethyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]pyrimidin-4-ol

• ChemBase编号: 769370
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: c1(nc(sc1C)C)C(=O)N1CCC(c2cc(ncn2)O)CC1
• Canonical SMILES: Oc1ncnc(c1)C1CCN(CC1)C(=O)c1nc(sc1C)C
• InChI: InChI=1S/C15H18N4O2S/c1-9-14(18-10(2)22-9)15(21)19-5-3-11(4-6-19)12-7-13(20)17-8-16-12/h7-8,11H,3-6H2,1-2H3,(H,16,17,20)
• InChIKey: ZHWDIMNKJWOMQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(dimethyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]pyrimidin-4-ol
• IUPAC传统名: 6-[1-(dimethyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]pyrimidin-4-ol
• 别名: 6-{1-[(2,5-dimethyl-1,3-thiazol-4-yl)carbonyl]piperidin-4-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.725292
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8532438
• LogD (pH = 7.4): 1.8532406
• Log P: 1.8532611
• 摩尔折射率: 84.6096 cm^3
• 极化性: 31.43788 Å^3
• 极化表面积: 79.21 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: -1.02
• LOG S: -1.96
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 2