N-ethyl-1-(5-ethylpyrimidin-2-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 766693
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: c1(N2CC(C(=O)NCC)CC2)ncc(cn1)CC
• Canonical SMILES: CCNC(=O)C1CCN(C1)c1ncc(cn1)CC
• InChI: InChI=1S/C13H20N4O/c1-3-10-7-15-13(16-8-10)17-6-5-11(9-17)12(18)14-4-2/h7-8,11H,3-6,9H2,1-2H3,(H,14,18)
• InChIKey: ZGZNMHIPOHHKNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-(5-ethylpyrimidin-2-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-(5-ethylpyrimidin-2-yl)pyrrolidine-3-carboxamide
• 别名: N-ethyl-1-(5-ethylpyrimidin-2-yl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.24069
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3512334
• LogD (pH = 7.4): 1.3525296
• Log P: 1.3525462
• 摩尔折射率: 71.8335 cm^3
• 极化性: 26.662094 Å^3
• 极化表面积: 58.12 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: 1.43
• LOG S: -2.23
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4