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

• ChemBase编号: 414481
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(nc(NC(c2oc(nn2)C(C)C)C)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(NC(c2nnc(o2)C(C)C)C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C18H21N5O2/c1-10(2)17-22-23-18(25-17)12(4)20-15-9-11(3)19-16(21-15)13-7-5-6-8-14(13)24/h5-10,12,24H,1-4H3,(H,19,20,21)
• InChIKey: APQFPDDNJAYZJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.3497553
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.9106927
• LogD (pH = 7.4): 2.8643699
• Log P: 3.068116
• 摩尔折射率: 108.2143 cm^3
• 极化性: 36.154198 Å^3
• 极化表面积: 96.96 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: 6
• 质子供体: 2
• Log P: 2.9
• LOG S: -1.71
• 极化表面积: 96.96 Å^2
• 可自由旋转的化学键: 5