N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-(1-ethylpiperidin-4-yl)acetamide

• ChemBase编号: 395527
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(nc(cc(n1)C)C)CCNC(=O)CC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C17H28N4O/c1-4-21-9-6-15(7-10-21)12-17(22)18-8-5-16-19-13(2)11-14(3)20-16/h11,15H,4-10,12H2,1-3H3,(H,18,22)
• InChIKey: JRJUNKOZHICPBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-(1-ethylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-(1-ethylpiperidin-4-yl)acetamide
• 别名: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-2-(1-ethyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.698538
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.213243
• LogD (pH = 7.4): -0.57553965
• Log P: 1.0802903
• 摩尔折射率: 89.0826 cm^3
• 极化性: 34.32724 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.54
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6