1-(4-{[(5-ethylpyrimidin-2-yl)amino]methyl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 748126
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: N1(C(=O)C)CCC(CNc2ncc(cn2)CC)CC1
• Canonical SMILES: CCc1cnc(nc1)NCC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C14H22N4O/c1-3-12-8-15-14(16-9-12)17-10-13-4-6-18(7-5-13)11(2)19/h8-9,13H,3-7,10H2,1-2H3,(H,15,16,17)
• InChIKey: WHKIJLZGMNIMEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(5-ethylpyrimidin-2-yl)amino]methyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(5-ethylpyrimidin-2-yl)amino]methyl}piperidin-1-yl)ethanone
• 别名: N-[(1-acetylpiperidin-4-yl)methyl]-5-ethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.411276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.87151974
• LogD (pH = 7.4): 0.8735647
• Log P: 0.8735909
• 摩尔折射率: 77.0446 cm^3
• 极化性: 28.50062 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.38
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4