2-[2-({[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid

• ChemBase编号: 702868
• 分子式: C17H16N6O4
• 平均质量: 368.34674
• 单一同位素质量: 368.12330302
• SMILES: n1c(onc1CNc1nc(c2cc(C(=O)O)ccn2)ccn1)C1OCCC1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C17H16N6O4/c24-16(25)10-3-5-18-12(8-10)11-4-6-19-17(21-11)20-9-14-22-15(27-23-14)13-2-1-7-26-13/h3-6,8,13H,1-2,7,9H2,(H,24,25)(H,19,20,21)
• InChIKey: DULXJNSOHXYANG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid
• IUPAC传统名: 2-[2-({[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid
• 别名: 2-[2-({[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)pyrimidin-4-yl]isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.662779
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -0.41122907
• LogD (pH = 7.4): -1.8888323
• Log P: 1.1717939
• 摩尔折射率: 95.2734 cm^3
• 极化性: 36.02078 Å^3
• 极化表面积: 136.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 2
• Log P: 0.0
• LOG S: -3.2
• 极化表面积: 136.15 Å^2
• 可自由旋转的化学键: 6