1-(2-fluorophenyl)-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]cyclopropane-1-carboxamide

• ChemBase编号: 590249
• 分子式: C17H18FN3O
• 平均质量: 299.3427232
• 单一同位素质量: 299.14339043
• SMILES: C1(C(=O)N(C(c2ncncc2)C)C)(CC1)c1c(F)cccc1
• Canonical SMILES: CC(N(C(=O)C1(CC1)c1ccccc1F)C)c1ccncn1
• InChI: InChI=1S/C17H18FN3O/c1-12(15-7-10-19-11-20-15)21(2)16(22)17(8-9-17)13-5-3-4-6-14(13)18/h3-7,10-12H,8-9H2,1-2H3
• InChIKey: RUEAGGJSZMUINH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(2-fluorophenyl)-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]cyclopropane-1-carboxamide
• 别名: 1-(2-fluorophenyl)-N-methyl-N-(1-pyrimidin-4-ylethyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.480557
• LogD (pH = 7.4): 2.480579
• Log P: 2.4805791
• 摩尔折射率: 81.7195 cm^3
• 极化性: 31.162407 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 1.0
• LOG S: -2.23
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4