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

• ChemBase编号: 333317
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: N1(c2nnc(cc2)C)CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Cc1ccc(nn1)N1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C15H19N5O/c1-10-5-6-14(19-18-10)20-7-3-4-12(9-20)13-8-15(21)17-11(2)16-13/h5-6,8,12H,3-4,7,9H2,1-2H3,(H,16,17,21)
• InChIKey: URGWEBRYKGOJSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]pyrimidin-4-ol
• 别名: 2-methyl-6-[1-(6-methyl-3-pyridazinyl)-3-piperidinyl]-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): 2.093049
• LogD (pH = 7.4): 2.126041
• Log P: 2.1264806
• 摩尔折射率: 82.9148 cm^3
• 极化性: 30.037567 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: -0.17
• LOG S: -2.45
• 极化表面积: 75.03 Å^2
• 可自由旋转的化学键: 2