2-ethyl-N-[1-(1H-imidazol-1-yl)-3-methylbutan-2-yl]pyrimidine-5-carboxamide

• ChemBase编号: 409708
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: C(=O)(NC(Cn1cncc1)C(C)C)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)NC(C(C)C)Cn1cncc1
• InChI: InChI=1S/C15H21N5O/c1-4-14-17-7-12(8-18-14)15(21)19-13(11(2)3)9-20-6-5-16-10-20/h5-8,10-11,13H,4,9H2,1-3H3,(H,19,21)
• InChIKey: LVOCACGUYLFUSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[1-(1H-imidazol-1-yl)-3-methylbutan-2-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[1-(imidazol-1-yl)-3-methylbutan-2-yl]pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-[1-(1H-imidazol-1-ylmethyl)-2-methylpropyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• 极化性: 30.607504 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.284476
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.69747907
• LogD (pH = 7.4): 1.2717891
• Log P: 1.3460813
• 摩尔折射率: 81.3036 cm^3

Provided by Chembridge

• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.62