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

• ChemBase编号: 828976
• 分子式: C15H14N6O3S
• 平均质量: 358.37506
• 单一同位素质量: 358.08480934
• SMILES: n1c(noc1CNc1nc(c2cc(C(=O)O)ccn2)ccn1)CSC
• Canonical SMILES: CSCc1noc(n1)CNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C15H14N6O3S/c1-25-8-12-20-13(24-21-12)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: FTCRJECUQAJGMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6619785
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.17972755
• LogD (pH = 7.4): -1.6573308
• Log P: 1.4052616
• 摩尔折射率: 94.0139 cm^3
• 极化性: 35.411663 Å^3
• 极化表面积: 126.92 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: 8
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.64
• 极化表面积: 126.92 Å^2
• 可自由旋转的化学键: 7