5-{1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazol-2-yl}-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 607427
• 分子式: C15H19N7O
• 平均质量: 313.35766
• 单一同位素质量: 313.16510826
• SMILES: c1(n(Cc2nc(on2)CC)ccn1)c1cnc(nc1)NC(C)C
• Canonical SMILES: CCc1onc(n1)Cn1ccnc1c1cnc(nc1)NC(C)C
• InChI: InChI=1S/C15H19N7O/c1-4-13-20-12(21-23-13)9-22-6-5-16-14(22)11-7-17-15(18-8-11)19-10(2)3/h5-8,10H,4,9H2,1-3H3,(H,17,18,19)
• InChIKey: XNOKMHGURLBHOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazol-2-yl}-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 5-{1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-2-yl}-N-isopropylpyrimidin-2-amine
• 别名: 5-{1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazol-2-yl}-N-isopropylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.261891
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.538411
• LogD (pH = 7.4): 1.9386343
• Log P: 1.9481591
• 摩尔折射率: 98.7896 cm^3
• 极化性: 32.379257 Å^3
• 极化表面积: 94.55 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: 1
• Log P: 0.6
• LOG S: -2.0
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 6