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

• ChemBase编号: 530052
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(cc(c2nc(ncc2)NCC2CCOCC2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCC1CCOCC1
• InChI: InChI=1S/C19H23N3O4/c1-2-26-17-4-3-14(11-15(17)18(23)24)16-5-8-20-19(22-16)21-12-13-6-9-25-10-7-13/h3-5,8,11,13H,2,6-7,9-10,12H2,1H3,(H,23,24)(H,20,21,22)
• InChIKey: CQTCLONOKDQLAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3838468
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.6159634
• LogD (pH = 7.4): -0.8256993
• Log P: 1.682117
• 摩尔折射率: 99.3878 cm^3
• 极化性: 38.326225 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: 2.3
• LOG S: -3.77
• 极化表面积: 93.57 Å^2
• 可自由旋转的化学键: 7