2-ethoxy-5-{2-[(1-hydroxypropan-2-yl)amino]pyrimidin-4-yl}benzoic acid

• ChemBase编号: 793033
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: c1(cc(c2nc(ncc2)NC(CO)C)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NC(CO)C
• InChI: InChI=1S/C16H19N3O4/c1-3-23-14-5-4-11(8-12(14)15(21)22)13-6-7-17-16(19-13)18-10(2)9-20/h4-8,10,20H,3,9H2,1-2H3,(H,21,22)(H,17,18,19)
• InChIKey: UVELHHIQCREWTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-5-{2-[(1-hydroxypropan-2-yl)amino]pyrimidin-4-yl}benzoic acid
• IUPAC传统名: 2-ethoxy-5-{2-[(1-hydroxypropan-2-yl)amino]pyrimidin-4-yl}benzoic acid
• 别名: 2-ethoxy-5-{2-[(2-hydroxy-1-methylethyl)amino]pyrimidin-4-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.3698266
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.08024007
• LogD (pH = 7.4): -1.5219011
• Log P: 1.0087829
• 摩尔折射率: 86.8054 cm^3
• 极化性: 33.462883 Å^3
• 极化表面积: 104.57 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: 3
• Log P: 1.59
• LOG S: -2.87
• 极化表面积: 104.57 Å^2
• 可自由旋转的化学键: 7