2-ethyl-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]pyrimidine-5-carboxamide

• ChemBase编号: 487805
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: n1c([nH]cc1C)C(NC(=O)c1cnc(nc1)CC)CC
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)c1cnc(nc1)CC
• InChI: InChI=1S/C14H19N5O/c1-4-11(13-17-6-9(3)18-13)19-14(20)10-7-15-12(5-2)16-8-10/h6-8,11H,4-5H2,1-3H3,(H,17,18)(H,19,20)
• InChIKey: ZCYXLAUWKOEZRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.145202
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5806395
• LogD (pH = 7.4): 1.1551472
• Log P: 1.1716853
• 摩尔折射率: 76.4525 cm^3
• 极化性: 28.69483 Å^3
• 极化表面积: 83.56 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: 2
• Log P: 0.55
• LOG S: -1.66
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5