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

• ChemBase编号: 425627
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(N1CCC(c2nc(nc(c2)O)C)CC1)CN(c1ccccc1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1cc(O)nc(n1)C)CN(c1ccccc1)C
• InChI: InChI=1S/C19H24N4O2/c1-14-20-17(12-18(24)21-14)15-8-10-23(11-9-15)19(25)13-22(2)16-6-4-3-5-7-16/h3-7,12,15H,8-11,13H2,1-2H3,(H,20,21,24)
• InChIKey: HBDWAMQLTPHPIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.000986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.726253
• LogD (pH = 7.4): 2.7262545
• Log P: 2.7262652
• 摩尔折射率: 98.1576 cm^3
• 极化性: 36.858257 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: 1.02
• LOG S: -2.55
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4