N-[1-(3,5-difluorophenyl)cyclopropyl]-4-propylpyrimidine-5-carboxamide

• ChemBase编号: 733828
• 分子式: C17H17F2N3O
• 平均质量: 317.3331864
• 单一同位素质量: 317.13396862
• SMILES: C1(NC(=O)c2c(ncnc2)CCC)(c2cc(cc(c2)F)F)CC1
• Canonical SMILES: CCCc1ncncc1C(=O)NC1(CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C17H17F2N3O/c1-2-3-15-14(9-20-10-21-15)16(23)22-17(4-5-17)11-6-12(18)8-13(19)7-11/h6-10H,2-5H2,1H3,(H,22,23)
• InChIKey: HDOXOMINNFWGDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-difluorophenyl)cyclopropyl]-4-propylpyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(3,5-difluorophenyl)cyclopropyl]-4-propylpyrimidine-5-carboxamide
• 别名: N-[1-(3,5-difluorophenyl)cyclopropyl]-4-propylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.337187
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7997205
• LogD (pH = 7.4): 2.799736
• Log P: 2.7997367
• 摩尔折射率: 82.663 cm^3
• 极化性: 30.609816 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.65
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5