1-{2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)amino]ethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 818353
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNc1oc(nn1)C(C)(C)C
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNc1nnc(o1)C(C)(C)C
• InChI: InChI=1S/C14H21N5O2/c1-9-8-10(2)19(13(20)16-9)7-6-15-12-18-17-11(21-12)14(3,4)5/h8H,6-7H2,1-5H3,(H,15,18)
• InChIKey: PEUFUXVLJDNASA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)amino]ethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)amino]ethyl}-4,6-dimethylpyrimidin-2-one
• 别名: 1-{2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)amino]ethyl}-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.36298
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.89820457
• LogD (pH = 7.4): 0.89816236
• Log P: 0.8982073
• 摩尔折射率: 83.0959 cm^3
• 极化性: 29.613283 Å^3
• 极化表面积: 83.62 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: 5
• 质子供体: 1
• Log P: 0.49
• LOG S: -3.04
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5