1-{3-[(4,6-dimethylpyrimidin-2-yl)amino]piperidin-1-yl}-2-methylpropan-1-one

• ChemBase编号: 857978
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c1(nc(cc(n1)C)C)NC1CN(C(=O)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1nc(C)cc(n1)C)C(C)C
• InChI: InChI=1S/C15H24N4O/c1-10(2)14(20)19-7-5-6-13(9-19)18-15-16-11(3)8-12(4)17-15/h8,10,13H,5-7,9H2,1-4H3,(H,16,17,18)
• InChIKey: YOIJGNROYQLZSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(4,6-dimethylpyrimidin-2-yl)amino]piperidin-1-yl}-2-methylpropan-1-one
• IUPAC传统名: 1-{3-[(4,6-dimethylpyrimidin-2-yl)amino]piperidin-1-yl}-2-methylpropan-1-one
• 别名: N-(1-isobutyrylpiperidin-3-yl)-4,6-dimethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.96622
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2613186
• LogD (pH = 7.4): 1.4162728
• Log P: 1.4186654
• 摩尔折射率: 80.748 cm^3
• 极化性: 30.262117 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.97
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3