2-cyclopropyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 394090
• 分子式: C16H16FN3O2
• 平均质量: 301.3155432
• 单一同位素质量: 301.12265499
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N[C@@H](c1ccc(cc1)F)C
• Canonical SMILES: C[C@H](c1ccc(cc1)F)NC(=O)c1cnc([nH]c1=O)C1CC1
• InChI: InChI=1S/C16H16FN3O2/c1-9(10-4-6-12(17)7-5-10)19-15(21)13-8-18-14(11-2-3-11)20-16(13)22/h4-9,11H,2-3H2,1H3,(H,19,21)(H,18,20,22)/t9-/m1/s1
• InChIKey: VTFBPQIWDDLCOM-SECBINFHSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.697988
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5581944
• LogD (pH = 7.4): 1.5395908
• Log P: 1.5584389
• 摩尔折射率: 78.7899 cm^3
• 极化性: 29.89444 Å^3
• 极化表面积: 70.56 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: 2
• Log P: 0.77
• LOG S: -2.06
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4