N-[2-(cyclohex-1-en-1-yl)ethyl]-2,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 526258
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: c1(c(nc(nc1)C)C)C(=O)NCCC1=CCCCC1
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C15H21N3O/c1-11-14(10-17-12(2)18-11)15(19)16-9-8-13-6-4-3-5-7-13/h6,10H,3-5,7-9H2,1-2H3,(H,16,19)
• InChIKey: FJHIWYPGJNYHSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2,4-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2,4-dimethylpyrimidine-5-carboxamide
• 别名: N-(2-cyclohex-1-en-1-ylethyl)-2,4-dimethylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.60701
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7582153
• LogD (pH = 7.4): 1.7584713
• Log P: 1.7584747
• 摩尔折射率: 77.1863 cm^3
• 极化性: 28.665037 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.38
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4