5-(2-{[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]amino}pyrimidin-4-yl)-2-ethoxybenzoic acid

• ChemBase编号: 535295
• 分子式: C20H21N5O4
• 平均质量: 395.41184
• 单一同位素质量: 395.15935418
• SMILES: n1c(onc1CNc1nc(c2cc(C(=O)O)c(cc2)OCC)ccn1)C1CCC1
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCc1noc(n1)C1CCC1
• InChI: InChI=1S/C20H21N5O4/c1-2-28-16-7-6-13(10-14(16)19(26)27)15-8-9-21-20(23-15)22-11-17-24-18(29-25-17)12-4-3-5-12/h6-10,12H,2-5,11H2,1H3,(H,26,27)(H,21,22,23)
• InChIKey: KWOVIRZVWXXNNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]amino}pyrimidin-4-yl)-2-ethoxybenzoic acid
• IUPAC传统名: 5-(2-{[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]amino}pyrimidin-4-yl)-2-ethoxybenzoic acid
• 别名: 5-(2-{[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]amino}pyrimidin-4-yl)-2-ethoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.3622332
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.4145569
• LogD (pH = 7.4): -0.06506551
• Log P: 2.517971
• 摩尔折射率: 107.2746 cm^3
• 极化性: 40.446774 Å^3
• 极化表面积: 123.26 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: 8
• 质子供体: 2
• Log P: 2.49
• LOG S: -4.21
• 极化表面积: 123.26 Å^2
• 可自由旋转的化学键: 8