1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-[methyl(phenyl)amino]ethan-1-one

• ChemBase编号: 655650
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)CN(c2ccccc2)C)CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cc(O)nc(n1)C)CN(c1ccccc1)C
• InChI: InChI=1S/C19H24N4O2/c1-14-20-17(11-18(24)21-14)15-7-6-10-23(12-15)19(25)13-22(2)16-8-4-3-5-9-16/h3-5,8-9,11,15H,6-7,10,12-13H2,1-2H3,(H,20,21,24)
• InChIKey: XSPOCDAVXHUYDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-[methyl(phenyl)amino]ethan-1-one
• IUPAC传统名: 1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-[methyl(phenyl)amino]ethanone
• 别名: 2-methyl-6-[1-(N-methyl-N-phenylglycyl)-3-piperidinyl]-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.99715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.872193
• LogD (pH = 7.4): 2.872194
• Log P: 2.8722048
• 摩尔折射率: 98.0036 cm^3
• 极化性: 36.858135 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.57
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4