4-[(2-ethylpyrimidin-4-yl)methyl]-N,N-dimethylpiperazine-1-carboxamide

• ChemBase编号: 825603
• 分子式: C14H23N5O
• 平均质量: 277.36532
• 单一同位素质量: 277.19026038
• SMILES: C(=O)(N1CCN(Cc2nc(ncc2)CC)CC1)N(C)C
• Canonical SMILES: CCc1nccc(n1)CN1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C14H23N5O/c1-4-13-15-6-5-12(16-13)11-18-7-9-19(10-8-18)14(20)17(2)3/h5-6H,4,7-11H2,1-3H3
• InChIKey: RAMGDFRHGKKUPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-ethylpyrimidin-4-yl)methyl]-N,N-dimethylpiperazine-1-carboxamide
• IUPAC传统名: 4-[(2-ethylpyrimidin-4-yl)methyl]-N,N-dimethylpiperazine-1-carboxamide
• 别名: 4-[(2-ethylpyrimidin-4-yl)methyl]-N,N-dimethylpiperazine-1-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.45918486
• LogD (pH = 7.4): 0.6331478
• Log P: 0.63588464
• 摩尔折射率: 78.7855 cm^3
• 极化性: 30.023077 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: -0.12
• LOG S: -2.43
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3