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

• ChemBase编号: 667424
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(cc(c2nc(ncc2)NCC2OCCC2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCC1CCCO1
• InChI: InChI=1S/C18H21N3O4/c1-2-24-16-6-5-12(10-14(16)17(22)23)15-7-8-19-18(21-15)20-11-13-4-3-9-25-13/h5-8,10,13H,2-4,9,11H2,1H3,(H,22,23)(H,19,20,21)
• InChIKey: BSUVHISTOYRLLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 93.57 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.3

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 3.3777406
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.61235666
• LogD (pH = 7.4): -0.8293062
• Log P: 1.6888655
• 摩尔折射率: 94.349 cm^3
• 极化性: 36.48736 Å^3
• 极化表面积: 93.57 Å^2