6-{1-[2-(phenylamino)pyrimidine-5-carbonyl]piperidin-4-yl}pyrimidin-4-ol

• ChemBase编号: 835119
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: C(=O)(N1CCC(c2cc(ncn2)O)CC1)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: Oc1ncnc(c1)C1CCN(CC1)C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C20H20N6O2/c27-18-10-17(23-13-24-18)14-6-8-26(9-7-14)19(28)15-11-21-20(22-12-15)25-16-4-2-1-3-5-16/h1-5,10-14H,6-9H2,(H,21,22,25)(H,23,24,27)
• InChIKey: IIXHGUZKCNJCBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[2-(phenylamino)pyrimidine-5-carbonyl]piperidin-4-yl}pyrimidin-4-ol
• IUPAC传统名: 6-{1-[2-(phenylamino)pyrimidine-5-carbonyl]piperidin-4-yl}pyrimidin-4-ol
• 别名: 6-{1-[(2-anilinopyrimidin-5-yl)carbonyl]piperidin-4-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.691138
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.2348857
• LogD (pH = 7.4): 2.2348719
• Log P: 2.2348938
• 摩尔折射率: 105.3727 cm^3
• 极化性: 39.016308 Å^3
• 极化表面积: 104.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.66
• LOG S: -2.69
• 极化表面积: 104.13 Å^2
• 可自由旋转的化学键: 4