2-ethoxy-5-{2-[(oxan-3-ylmethyl)amino]pyrimidin-4-yl}benzoic acid

• ChemBase编号: 783686
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(cc(c2nc(ncc2)NCC2COCCC2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCC1CCCOC1
• InChI: InChI=1S/C19H23N3O4/c1-2-26-17-6-5-14(10-15(17)18(23)24)16-7-8-20-19(22-16)21-11-13-4-3-9-25-12-13/h5-8,10,13H,2-4,9,11-12H2,1H3,(H,23,24)(H,20,21,22)
• InChIKey: RHDCRKREJVCTOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-5-{2-[(oxan-3-ylmethyl)amino]pyrimidin-4-yl}benzoic acid
• IUPAC传统名: 2-ethoxy-5-{2-[(oxan-3-ylmethyl)amino]pyrimidin-4-yl}benzoic acid
• 别名: 2-ethoxy-5-{2-[(tetrahydro-2H-pyran-3-ylmethyl)amino]pyrimidin-4-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.3836381
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.6575056
• LogD (pH = 7.4): -0.7841572
• Log P: 1.7240237
• 摩尔折射率: 99.289 cm^3
• 极化性: 38.32622 Å^3
• 极化表面积: 93.57 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: 6
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.74
• 极化表面积: 93.57 Å^2
• 可自由旋转的化学键: 7