6-[1-(2-amino-4-phenylpyrimidine-5-carbonyl)piperidin-3-yl]pyrimidin-4-ol

• ChemBase编号: 729326
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(C(=O)N2CC(c3cc(ncn3)O)CCC2)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)N1CCCC(C1)c1ncnc(c1)O
• InChI: InChI=1S/C20H20N6O2/c21-20-22-10-15(18(25-20)13-5-2-1-3-6-13)19(28)26-8-4-7-14(11-26)16-9-17(27)24-12-23-16/h1-3,5-6,9-10,12,14H,4,7-8,11H2,(H2,21,22,25)(H,23,24,27)
• InChIKey: DDFPQNPAFICFKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(2-amino-4-phenylpyrimidine-5-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• IUPAC传统名: 6-[1-(2-amino-4-phenylpyrimidine-5-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• 别名: 6-{1-[(2-amino-4-phenylpyrimidin-5-yl)carbonyl]piperidin-3-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.721389
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.1537921
• LogD (pH = 7.4): 2.1549892
• Log P: 2.1550252
• 摩尔折射率: 106.1971 cm^3
• 极化性: 40.355267 Å^3
• 极化表面积: 118.12 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: 2
• Log P: -0.64
• LOG S: -2.71
• 极化表面积: 118.12 Å^2
• 可自由旋转的化学键: 3