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

• ChemBase编号: 682617
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1(cc(c2nc(ncc2)NC(COC)C)ccc1OCC)C(=O)O
• Canonical SMILES: COCC(Nc1nccc(n1)c1ccc(c(c1)C(=O)O)OCC)C
• InChI: InChI=1S/C17H21N3O4/c1-4-24-15-6-5-12(9-13(15)16(21)22)14-7-8-18-17(20-14)19-11(2)10-23-3/h5-9,11H,4,10H2,1-3H3,(H,21,22)(H,18,19,20)
• InChIKey: KGPQTLNLOFZNIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3698008
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.5628849
• LogD (pH = 7.4): -0.8787761
• Log P: 1.6519473
• 摩尔折射率: 91.5566 cm^3
• 极化性: 35.372684 Å^3
• 极化表面积: 93.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.51
• 极化表面积: 93.57 Å^2
• 可自由旋转的化学键: 8