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

• ChemBase编号: 649404
• 分子式: C15H14N6O4
• 平均质量: 342.30946
• 单一同位素质量: 342.10765296
• SMILES: n1c(noc1COC)CNc1nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: COCc1onc(n1)CNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C15H14N6O4/c1-24-8-13-20-12(21-25-13)7-18-15-17-5-3-10(19-15)11-6-9(14(22)23)2-4-16-11/h2-6H,7-8H2,1H3,(H,22,23)(H,17,18,19)
• InChIKey: QMIBAOLIQXDTKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid
• IUPAC传统名: 2-[2-({[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid
• 别名: 2-[2-({[5-(methoxymethyl)-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): -0.9610143
• LogD (pH = 7.4): -2.4386175
• Log P: 0.6220088
• 摩尔折射率: 87.9871 cm^3
• 极化性: 33.076366 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: 0.16
• LOG S: -3.14
• 极化表面积: 136.15 Å^2
• 可自由旋转的化学键: 7