N-[1-(4-fluorophenyl)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 356908
• 分子式: C19H17FN4O
• 平均质量: 336.3628832
• 单一同位素质量: 336.1386394
• SMILES: C(=O)(c1cnc(nc1)c1cnccc1)NC(c1ccc(cc1)F)CC
• Canonical SMILES: CCC(c1ccc(cc1)F)NC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C19H17FN4O/c1-2-17(13-5-7-16(20)8-6-13)24-19(25)15-11-22-18(23-12-15)14-4-3-9-21-10-14/h3-12,17H,2H2,1H3,(H,24,25)
• InChIKey: RJEILIBNCMNCME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[1-(4-fluorophenyl)propyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.182833
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9457502
• LogD (pH = 7.4): 2.9539633
• Log P: 2.9540699
• 摩尔折射率: 103.7234 cm^3
• 极化性: 35.52633 Å^3
• 极化表面积: 67.77 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: 2.9
• LOG S: -4.13
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5