N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N,4-dimethyl-2-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 557078
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c1(C(=O)N(Cc2nc(on2)CC)C)c(nc(nc1)C(C)C)C
• Canonical SMILES: CCc1onc(n1)CN(C(=O)c1cnc(nc1C)C(C)C)C
• InChI: InChI=1S/C15H21N5O2/c1-6-13-18-12(19-22-13)8-20(5)15(21)11-7-16-14(9(2)3)17-10(11)4/h7,9H,6,8H2,1-5H3
• InChIKey: JHRJGYHKSVTXFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N,4-dimethyl-2-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-isopropyl-N,4-dimethylpyrimidine-5-carboxamide
• 别名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-isopropyl-N,4-dimethylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.068395
• LogD (pH = 7.4): 2.068507
• Log P: 2.0685084
• 摩尔折射率: 83.8184 cm^3
• 极化性: 30.635271 Å^3
• 极化表面积: 85.01 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: 0
• Log P: 0.27
• LOG S: -2.95
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 5