2-methyl-6-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]pyrimidin-4-ol

• ChemBase编号: 343798
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: n1c(cc(nc1C)C1CCN(c2nnc(cc2)C)CC1)O
• Canonical SMILES: Cc1ccc(nn1)N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C15H19N5O/c1-10-3-4-14(19-18-10)20-7-5-12(6-8-20)13-9-15(21)17-11(2)16-13/h3-4,9,12H,5-8H2,1-2H3,(H,16,17,21)
• InChIKey: HREFESRNHQVZRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]pyrimidin-4-ol
• 别名: 2-methyl-6-[1-(6-methyl-3-pyridazinyl)-4-piperidinyl]-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.693321
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9466972
• LogD (pH = 7.4): 1.9800959
• Log P: 1.980541
• 摩尔折射率: 83.0688 cm^3
• 极化性: 30.037971 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: -0.18
• LOG S: -2.44
• 极化表面积: 75.03 Å^2
• 可自由旋转的化学键: 2