6-{1-[6-(dimethylamino)pyridine-3-carbonyl]piperidin-3-yl}pyrimidin-4-ol

• ChemBase编号: 864127
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: N1(C(=O)c2cnc(N(C)C)cc2)CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)C(=O)c1ccc(nc1)N(C)C
• InChI: InChI=1S/C17H21N5O2/c1-21(2)15-6-5-12(9-18-15)17(24)22-7-3-4-13(10-22)14-8-16(23)20-11-19-14/h5-6,8-9,11,13H,3-4,7,10H2,1-2H3,(H,19,20,23)
• InChIKey: QVUKOMAEFYJWQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[6-(dimethylamino)pyridine-3-carbonyl]piperidin-3-yl}pyrimidin-4-ol
• IUPAC传统名: 6-{1-[6-(dimethylamino)pyridine-3-carbonyl]piperidin-3-yl}pyrimidin-4-ol
• 别名: 6-(1-{[6-(dimethylamino)pyridin-3-yl]carbonyl}piperidin-3-yl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.721426
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5798849
• LogD (pH = 7.4): 1.6789725
• Log P: 1.6804289
• 摩尔折射率: 92.7074 cm^3
• 极化性: 33.999535 Å^3
• 极化表面积: 82.45 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: -0.52
• LOG S: -2.45
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 3