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

• ChemBase编号: 591212
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CNCCn1c(=O)nc(cc1C)C
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNCc1nnc(o1)c1ccc(n1C)C
• InChI: InChI=1S/C17H22N6O2/c1-11-9-13(3)23(17(24)19-11)8-7-18-10-15-20-21-16(25-15)14-6-5-12(2)22(14)4/h5-6,9,18H,7-8,10H2,1-4H3
• InChIKey: IDRSLJDJFUSJPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4823925
• LogD (pH = 7.4): -0.2137771
• Log P: -0.10201381
• 摩尔折射率: 107.645 cm^3
• 极化性: 36.027637 Å^3
• 极化表面积: 88.55 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: 0.01
• LOG S: -3.02
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 6