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

• ChemBase编号: 614379
• 分子式: C19H14N6O3
• 平均质量: 374.35286
• 单一同位素质量: 374.11273834
• SMILES: n1c(onc1CNc1nc(c2cc(C(=O)O)ccn2)ccn1)c1ccccc1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C19H14N6O3/c26-18(27)13-6-8-20-15(10-13)14-7-9-21-19(23-14)22-11-16-24-17(28-25-16)12-4-2-1-3-5-12/h1-10H,11H2,(H,26,27)(H,21,22,23)
• InChIKey: AHEDIFUHFDWWGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6627789
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.1118951
• LogD (pH = 7.4): -0.36570817
• Log P: 2.694918
• 摩尔折射率: 112.1946 cm^3
• 极化性: 38.894783 Å^3
• 极化表面积: 126.92 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: 8
• 质子供体: 2
• Log P: 2.51
• LOG S: -4.07
• 极化表面积: 126.92 Å^2
• 可自由旋转的化学键: 6