5-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-2-(pyridin-2-yl)pyrimidin-4-ol

• ChemBase编号: 377709
• 分子式: C21H22N6O2
• 平均质量: 390.43838
• 单一同位素质量: 390.18042397
• SMILES: c1(C(=O)N2CCN(c3cc(nc(c3)C)C)CC2)c(nc(nc1)c1ncccc1)O
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)C(=O)c1cnc(nc1O)c1ccccn1
• InChI: InChI=1S/C21H22N6O2/c1-14-11-16(12-15(2)24-14)26-7-9-27(10-8-26)21(29)17-13-23-19(25-20(17)28)18-5-3-4-6-22-18/h3-6,11-13H,7-10H2,1-2H3,(H,23,25,28)
• InChIKey: AOIPJBPILVRXRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-2-(pyridin-2-yl)pyrimidin-4-ol
• IUPAC传统名: 5-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-2-(pyridin-2-yl)pyrimidin-4-ol
• 别名: 5-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]carbonyl}-2-pyridin-2-ylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.631716
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.75967807
• LogD (pH = 7.4): 1.1219071
• Log P: 2.6183574
• 摩尔折射率: 120.3454 cm^3
• 极化性: 41.379723 Å^3
• 极化表面积: 95.34 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: 6
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.55
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 3