2-methyl-6-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-4-yl)pyrimidin-4-ol

• ChemBase编号: 758105
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C18H20N6O2/c1-11-16(24-7-3-6-19-18(24)20-11)17(26)23-8-4-13(5-9-23)14-10-15(25)22-12(2)21-14/h3,6-7,10,13H,4-5,8-9H2,1-2H3,(H,21,22,25)
• InChIKey: IFLHPMVDXRRFCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-4-yl)pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-4-yl)pyrimidin-4-ol
• 别名: 2-methyl-6-{1-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-4-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.000986
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.72206295
• LogD (pH = 7.4): 0.72213954
• Log P: 0.7221513
• 摩尔折射率: 98.1012 cm^3
• 极化性: 35.715664 Å^3
• 极化表面积: 96.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.45
• 极化表面积: 96.51 Å^2
• 可自由旋转的化学键: 2