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

• ChemBase编号: 469213
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1c(onc1CNc1nc(nc(c1)C)Nc1cc(O)ccc1)C1CCC1
• Canonical SMILES: Oc1cccc(c1)Nc1nc(NCc2noc(n2)C2CCC2)cc(n1)C
• InChI: InChI=1S/C18H20N6O2/c1-11-8-15(19-10-16-22-17(26-24-16)12-4-2-5-12)23-18(20-11)21-13-6-3-7-14(25)9-13/h3,6-9,12,25H,2,4-5,10H2,1H3,(H2,19,20,21,23)
• InChIKey: QXOZHWKVRHEYIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.630807
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.2684038
• LogD (pH = 7.4): 3.3152652
• Log P: 3.3904207
• 摩尔折射率: 99.4145 cm^3
• 极化性: 35.91434 Å^3
• 极化表面积: 108.99 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: 6
• 质子供体: 3
• Log P: 1.59
• LOG S: -3.83
• 极化表面积: 108.99 Å^2
• 可自由旋转的化学键: 6