N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(pyrrolidin-1-yl)pyrimidine-5-carboxamide

• ChemBase编号: 741501
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1c(noc1CC(C)C)CN(C(=O)c1cnc(nc1)N1CCCC1)CC
• Canonical SMILES: CCN(C(=O)c1cnc(nc1)N1CCCC1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C18H26N6O2/c1-4-23(12-15-21-16(26-22-15)9-13(2)3)17(25)14-10-19-18(20-11-14)24-7-5-6-8-24/h10-11,13H,4-9,12H2,1-3H3
• InChIKey: QWMNQWKATPOQTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(pyrrolidin-1-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(pyrrolidin-1-yl)pyrimidine-5-carboxamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4044878
• LogD (pH = 7.4): 2.4045417
• Log P: 2.4045424
• 摩尔折射率: 101.2149 cm^3
• 极化性: 36.71962 Å^3
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.44
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 7