1-(2-fluorophenyl)-N,2,2-trimethyl-N-(pyrimidin-4-ylmethyl)cyclopropane-1-carboxamide

• ChemBase编号: 678905
• 分子式: C18H20FN3O
• 平均质量: 313.3693032
• 单一同位素质量: 313.1590405
• SMILES: C1(C(C1)(C)C)(C(=O)N(Cc1ncncc1)C)c1c(F)cccc1
• Canonical SMILES: CN(C(=O)C1(CC1(C)C)c1ccccc1F)Cc1ccncn1
• InChI: InChI=1S/C18H20FN3O/c1-17(2)11-18(17,14-6-4-5-7-15(14)19)16(23)22(3)10-13-8-9-20-12-21-13/h4-9,12H,10-11H2,1-3H3
• InChIKey: BZLZODUCJPYFCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-N,2,2-trimethyl-N-(pyrimidin-4-ylmethyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(2-fluorophenyl)-N,2,2-trimethyl-N-(pyrimidin-4-ylmethyl)cyclopropane-1-carboxamide
• 别名: 1-(2-fluorophenyl)-N,2,2-trimethyl-N-(4-pyrimidinylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4988582
• LogD (pH = 7.4): 2.4988809
• Log P: 2.498881
• 摩尔折射率: 86.2493 cm^3
• 极化性: 32.999607 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: 1.99
• LOG S: -2.94
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4