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

• ChemBase编号: 437935
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n1c(noc1CNC(=O)c1cnc(nc1)CC)C1CCCCC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C16H21N5O2/c1-2-13-17-8-12(9-18-13)16(22)19-10-14-20-15(21-23-14)11-6-4-3-5-7-11/h8-9,11H,2-7,10H2,1H3,(H,19,22)
• InChIKey: NQIJGXQNPLTJAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.746642
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4224644
• LogD (pH = 7.4): 2.4224749
• Log P: 2.422477
• 摩尔折射率: 86.331 cm^3
• 极化性: 31.82568 Å^3
• 极化表面积: 93.8 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: 1
• Log P: 1.42
• LOG S: -2.71
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 5