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

• ChemBase编号: 485258
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1c(onc1C1CC1)C(Nc1nc(nc(c1)C)Nc1cc(O)ccc1)C
• Canonical SMILES: Oc1cccc(c1)Nc1nc(cc(n1)C)NC(c1onc(n1)C1CC1)C
• InChI: InChI=1S/C18H20N6O2/c1-10-8-15(20-11(2)17-23-16(24-26-17)12-6-7-12)22-18(19-10)21-13-4-3-5-14(25)9-13/h3-5,8-9,11-12,25H,6-7H2,1-2H3,(H2,19,20,21,22)
• InChIKey: PWTFBCGLCCCLSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.630774
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.3938305
• LogD (pH = 7.4): 3.4235632
• Log P: 3.494677
• 摩尔折射率: 99.3074 cm^3
• 极化性: 35.913727 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: 0.98
• LOG S: -3.77
• 极化表面积: 108.99 Å^2
• 可自由旋转的化学键: 6