4-{[(2-ethylpyrimidin-5-yl)formamido]methyl}benzoic acid

• ChemBase编号: 548839
• 分子式: C15H15N3O3
• 平均质量: 285.2979
• 单一同位素质量: 285.11134136
• SMILES: c1(C(=O)NCc2ccc(C(=O)O)cc2)cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C15H15N3O3/c1-2-13-16-8-12(9-17-13)14(19)18-7-10-3-5-11(6-4-10)15(20)21/h3-6,8-9H,2,7H2,1H3,(H,18,19)(H,20,21)
• InChIKey: ULEAPUVESDURTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2-ethylpyrimidin-5-yl)formamido]methyl}benzoic acid
• IUPAC传统名: 4-{[(2-ethylpyrimidin-5-yl)formamido]methyl}benzoic acid
• 别名: 4-({[(2-ethyl-5-pyrimidinyl)carbonyl]amino}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.065574
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.067463085
• LogD (pH = 7.4): -1.6285154
• Log P: 1.5148959
• 摩尔折射率: 77.8175 cm^3
• 极化性: 28.77578 Å^3
• 极化表面积: 92.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.43
• LOG S: -2.5
• 极化表面积: 92.18 Å^2
• 可自由旋转的化学键: 5