2-ethoxy-5-{2-[(2-hydroxybutyl)amino]pyrimidin-4-yl}benzoic acid

• ChemBase编号: 538352
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1(cc(c2nc(ncc2)NCC(O)CC)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCC(CC)O
• InChI: InChI=1S/C17H21N3O4/c1-3-12(21)10-19-17-18-8-7-14(20-17)11-5-6-15(24-4-2)13(9-11)16(22)23/h5-9,12,21H,3-4,10H2,1-2H3,(H,22,23)(H,18,19,20)
• InChIKey: QQJMMEDVONLCPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-5-{2-[(2-hydroxybutyl)amino]pyrimidin-4-yl}benzoic acid
• IUPAC传统名: 2-ethoxy-5-{2-[(2-hydroxybutyl)amino]pyrimidin-4-yl}benzoic acid
• 别名: 2-ethoxy-5-{2-[(2-hydroxybutyl)amino]pyrimidin-4-yl}benzoic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 104.57 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 3
• Log P: 2.12
• LOG S: -3.43

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 3.3777664
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.44276467
• LogD (pH = 7.4): -0.9988982
• Log P: 1.5192312
• 摩尔折射率: 91.3294 cm^3
• 极化性: 35.30105 Å^3
• 极化表面积: 104.57 Å^2