4-({N-ethyl-1-[2-(ethylamino)pyrimidin-5-yl]formamido}methyl)benzoic acid

• ChemBase编号: 853667
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: C(=O)(c1cnc(nc1)NCC)N(Cc1ccc(C(=O)O)cc1)CC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(Cc1ccc(cc1)C(=O)O)CC
• InChI: InChI=1S/C17H20N4O3/c1-3-18-17-19-9-14(10-20-17)15(22)21(4-2)11-12-5-7-13(8-6-12)16(23)24/h5-10H,3-4,11H2,1-2H3,(H,23,24)(H,18,19,20)
• InChIKey: UUYGBQXGWDNZOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({N-ethyl-1-[2-(ethylamino)pyrimidin-5-yl]formamido}methyl)benzoic acid
• IUPAC传统名: 4-({N-ethyl-1-[2-(ethylamino)pyrimidin-5-yl]formamido}methyl)benzoic acid
• 别名: 4-[(ethyl{[2-(ethylamino)-5-pyrimidinyl]carbonyl}amino)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0676394
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.1479287
• LogD (pH = 7.4): -1.5254968
• Log P: 1.5949639
• 摩尔折射率: 93.0999 cm^3
• 极化性: 33.671318 Å^3
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.41
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 7