N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide

• ChemBase编号: 326077
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)C1(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H20FN3O2/c1-12-11-13(2)22(17(24)21-12)10-9-20-16(23)18(7-8-18)14-3-5-15(19)6-4-14/h3-6,11H,7-10H2,1-2H3,(H,20,23)
• InChIKey: KBECCNDPIOFOAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-1-(4-fluorophenyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.772832
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6695963
• LogD (pH = 7.4): 1.6695967
• Log P: 1.6695967
• 摩尔折射率: 89.8763 cm^3
• 极化性: 33.558823 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.17
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5