N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N,2-diethylpyrimidine-5-carboxamide

• ChemBase编号: 540037
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n1c(noc1C1CCC1)CN(C(=O)c1cnc(nc1)CC)CC
• Canonical SMILES: CCN(C(=O)c1cnc(nc1)CC)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C16H21N5O2/c1-3-13-17-8-12(9-18-13)16(22)21(4-2)10-14-19-15(23-20-14)11-6-5-7-11/h8-9,11H,3-7,10H2,1-2H3
• InChIKey: VYOQMTDLZAYBFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N,2-diethylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N,2-diethylpyrimidine-5-carboxamide
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N,2-diethyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1673572
• LogD (pH = 7.4): 2.1673694
• Log P: 2.1673694
• 摩尔折射率: 86.7743 cm^3
• 极化性: 31.82583 Å^3
• 极化表面积: 85.01 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: 0
• Log P: 0.39
• LOG S: -1.83
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 6