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

• ChemBase编号: 562075
• 分子式: C15H14N6O4
• 平均质量: 342.30946
• 单一同位素质量: 342.10765296
• SMILES: c1(nonc1C)OCCNc1nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCCOc1nonc1C
• InChI: InChI=1S/C15H14N6O4/c1-9-13(21-25-20-9)24-7-6-18-15-17-5-3-11(19-15)12-8-10(14(22)23)2-4-16-12/h2-5,8H,6-7H2,1H3,(H,22,23)(H,17,18,19)
• InChIKey: XHLYMBLABRVOAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6724854
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -0.8886448
• LogD (pH = 7.4): -2.3281584
• Log P: 0.667347
• 摩尔折射率: 88.1814 cm^3
• 极化性: 32.997635 Å^3
• 极化表面积: 136.15 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: 9
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.56
• 极化表面积: 136.15 Å^2
• 可自由旋转的化学键: 7