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

• ChemBase编号: 501742
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(cc(c2nc(ncc2)NCC2(OCCC2)C)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCC1(C)CCCO1
• InChI: InChI=1S/C19H23N3O4/c1-3-25-16-6-5-13(11-14(16)17(23)24)15-7-9-20-18(22-15)21-12-19(2)8-4-10-26-19/h5-7,9,11H,3-4,8,10,12H2,1-2H3,(H,23,24)(H,20,21,22)
• InChIKey: DBSIWEMPICVZBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.376981
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.8928849
• LogD (pH = 7.4): -0.5487779
• Log P: 1.9706376
• 摩尔折射率: 98.9872 cm^3
• 极化性: 38.326176 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: 2.41
• LOG S: -3.86
• 极化表面积: 93.57 Å^2
• 可自由旋转的化学键: 7