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

• ChemBase编号: 497793
• 分子式: C20H19N7O2
• 平均质量: 389.41056
• 单一同位素质量: 389.16002288
• SMILES: n1(c(c(nc1)c1ccccc1)c1cnc(nc1)N)Cc1nc(on1)C1OCCC1
• Canonical SMILES: Nc1ncc(cn1)c1n(cnc1c1ccccc1)Cc1noc(n1)C1CCCO1
• InChI: InChI=1S/C20H19N7O2/c21-20-22-9-14(10-23-20)18-17(13-5-2-1-3-6-13)24-12-27(18)11-16-25-19(29-26-16)15-7-4-8-28-15/h1-3,5-6,9-10,12,15H,4,7-8,11H2,(H2,21,22,23)
• InChIKey: IYMOOFHPLPGQBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-4-phenyl-1H-imidazol-5-yl)pyrimidin-2-amine
• IUPAC传统名: 5-(3-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5-phenylimidazol-4-yl)pyrimidin-2-amine
• 别名: 5-(4-phenyl-1-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H-imidazol-5-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.583216
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.865099
• LogD (pH = 7.4): 2.0149007
• Log P: 2.0172436
• 摩尔折射率: 107.9179 cm^3
• 极化性: 42.17272 Å^3
• 极化表面积: 117.77 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: 7
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.59
• 极化表面积: 117.77 Å^2
• 可自由旋转的化学键: 5