2-{2-methyl-6-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl}ethan-1-amine

• ChemBase编号: 456065
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1c(onc1c1ccccc1)C1N(c2nc(nc(c2)CCN)C)CCC1
• Canonical SMILES: NCCc1cc(nc(n1)C)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H22N6O/c1-13-21-15(9-10-20)12-17(22-13)25-11-5-8-16(25)19-23-18(24-26-19)14-6-3-2-4-7-14/h2-4,6-7,12,16H,5,8-11,20H2,1H3
• InChIKey: FZWNINOAEOYXGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methyl-6-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl}ethan-1-amine
• IUPAC传统名: 2-{2-methyl-6-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl}ethanamine
• 别名: (2-{2-methyl-6-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl}ethyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.17123972
• LogD (pH = 7.4): 1.3498749
• Log P: 3.488252
• 摩尔折射率: 111.9925 cm^3
• 极化性: 38.185143 Å^3
• 极化表面积: 93.96 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: 1
• Log P: 1.58
• LOG S: -2.1
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 5