6-{1-[2-(phenylamino)pyrimidine-5-carbonyl]piperidin-3-yl}pyrimidin-4-ol

• ChemBase编号: 541977
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C20H20N6O2/c27-18-9-17(23-13-24-18)14-5-4-8-26(12-14)19(28)15-10-21-20(22-11-15)25-16-6-2-1-3-7-16/h1-3,6-7,9-11,13-14H,4-5,8,12H2,(H,21,22,25)(H,23,24,27)
• InChIKey: FZJXLVMBSLLHHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[2-(phenylamino)pyrimidine-5-carbonyl]piperidin-3-yl}pyrimidin-4-ol
• IUPAC传统名: 6-{1-[2-(phenylamino)pyrimidine-5-carbonyl]piperidin-3-yl}pyrimidin-4-ol
• 别名: 6-{1-[(2-anilino-5-pyrimidinyl)carbonyl]-3-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.68753
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.3907933
• LogD (pH = 7.4): 2.3907793
• Log P: 2.3908014
• 摩尔折射率: 105.2187 cm^3
• 极化性: 39.016182 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: -0.64
• LOG S: -2.71
• 极化表面积: 104.13 Å^2
• 可自由旋转的化学键: 4