2-ethyl-N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 770615
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: C(c1c(F)cccc1)(N1CCCC1)CNC(=O)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCC(c1ccccc1F)N1CCCC1
• InChI: InChI=1S/C19H23FN4O/c1-2-18-21-11-14(12-22-18)19(25)23-13-17(24-9-5-6-10-24)15-7-3-4-8-16(15)20/h3-4,7-8,11-12,17H,2,5-6,9-10,13H2,1H3,(H,23,25)
• InChIKey: LYUNVTNGKPAEEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-[2-(2-fluorophenyl)-2-(1-pyrrolidinyl)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.176706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7006716
• LogD (pH = 7.4): 2.2609444
• Log P: 2.526415
• 摩尔折射率: 96.008 cm^3
• 极化性: 36.083355 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.86
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6