6-[1-(3,6-dimethylpyrazin-2-yl)piperidin-3-yl]-2-methylpyrimidin-4-ol

• ChemBase编号: 589327
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(N2CC(c3nc(nc(c3)O)C)CCC2)nc(cnc1C)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCCC(C1)c1cc(O)nc(n1)C)C
• InChI: InChI=1S/C16H21N5O/c1-10-8-17-11(2)16(18-10)21-6-4-5-13(9-21)14-7-15(22)20-12(3)19-14/h7-8,13H,4-6,9H2,1-3H3,(H,19,20,22)
• InChIKey: FIBLTSJHSIFUQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(3,6-dimethylpyrazin-2-yl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-[1-(3,6-dimethylpyrazin-2-yl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• 别名: 6-[1-(3,6-dimethyl-2-pyrazinyl)-3-piperidinyl]-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.671282
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2284398
• LogD (pH = 7.4): 2.2290509
• Log P: 2.229061
• 摩尔折射率: 85.4861 cm^3
• 极化性: 31.792685 Å^3
• 极化表面积: 75.03 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: 5
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.09
• 极化表面积: 75.03 Å^2
• 可自由旋转的化学键: 2