N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-ethylpyrimidine-5-carboxamide

• ChemBase编号: 548331
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)CC(NC(=O)c2cnc(nc2)CC)C1)CC1CCCCC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)NC1CC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C18H26N4O2/c1-2-16-19-9-14(10-20-16)18(24)21-15-8-17(23)22(12-15)11-13-6-4-3-5-7-13/h9-10,13,15H,2-8,11-12H2,1H3,(H,21,24)
• InChIKey: BMNQZCXNTQHRIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-ethylpyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-ethylpyrimidine-5-carboxamide
• 别名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-ethylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.285247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5125222
• LogD (pH = 7.4): 1.512534
• Log P: 1.5125347
• 摩尔折射率: 91.7945 cm^3
• 极化性: 35.010345 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 1.48
• LOG S: -2.87
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5