2-[4-methyl-6-({[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amino)pyrimidin-2-yl]phenol

• ChemBase编号: 681750
• 分子式: C18H15N7O2
• 平均质量: 361.3574
• 单一同位素质量: 361.12872276
• SMILES: c1(nc(on1)CNc1nc(c2c(O)cccc2)nc(c1)C)c1ncccn1
• Canonical SMILES: Cc1cc(NCc2onc(n2)c2ncccn2)nc(n1)c1ccccc1O
• InChI: InChI=1S/C18H15N7O2/c1-11-9-14(23-16(22-11)12-5-2-3-6-13(12)26)21-10-15-24-18(25-27-15)17-19-7-4-8-20-17/h2-9,26H,10H2,1H3,(H,21,22,23)
• InChIKey: HHUPQXWARMAYMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-methyl-6-({[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amino)pyrimidin-2-yl]phenol
• IUPAC传统名: 2-[4-methyl-6-({[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amino)pyrimidin-2-yl]phenol
• 别名: 2-(4-methyl-6-{[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino}pyrimidin-2-yl)phenol

理论计算性质

JChem

• Acid pKa: 7.3518243
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 3.016949
• LogD (pH = 7.4): 2.9803696
• Log P: 3.179069
• 摩尔折射率: 132.1191 cm^3
• 极化性: 36.73206 Å^3
• 极化表面积: 122.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 1.98
• LOG S: -2.0
• 极化表面积: 122.74 Å^2
• 可自由旋转的化学键: 5