2-cyclopropyl-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]pyrimidine-5-carboxamide

• ChemBase编号: 440608
• 分子式: C18H20FN3O
• 平均质量: 313.3693032
• 单一同位素质量: 313.1590405
• SMILES: C(=O)(c1cnc(nc1)C1CC1)NC(Cc1ccc(F)cc1)(C)C
• Canonical SMILES: O=C(c1cnc(nc1)C1CC1)NC(Cc1ccc(cc1)F)(C)C
• InChI: InChI=1S/C18H20FN3O/c1-18(2,9-12-3-7-15(19)8-4-12)22-17(23)14-10-20-16(21-11-14)13-5-6-13/h3-4,7-8,10-11,13H,5-6,9H2,1-2H3,(H,22,23)
• InChIKey: SWURVZKSJHOXND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-[2-(4-fluorophenyl)-1,1-dimethylethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.394104
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9957187
• LogD (pH = 7.4): 2.9957252
• Log P: 2.9957256
• 摩尔折射率: 87.362 cm^3
• 极化性: 32.719627 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: 2.26
• LOG S: -3.42
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5