2-ethyl-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylpyrimidine-5-carboxamide

• ChemBase编号: 780075
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: c1(n(ccn1)CC)CN(C(=O)c1cnc(nc1)CC)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(Cc1nccn1CC)C
• InChI: InChI=1S/C14H19N5O/c1-4-12-16-8-11(9-17-12)14(20)18(3)10-13-15-6-7-19(13)5-2/h6-9H,4-5,10H2,1-3H3
• InChIKey: GXVOTNBASPLEGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[(1-ethylimidazol-2-yl)methyl]-N-methylpyrimidine-5-carboxamide
• 别名: 2-ethyl-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.21841702
• LogD (pH = 7.4): 0.75721407
• Log P: 0.77421045
• 摩尔折射率: 77.3851 cm^3
• 极化性: 28.68992 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: -0.44
• LOG S: -2.13
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5