2-tert-butyl-N-[(2-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)pyrimidine-5-carboxamide

• ChemBase编号: 722681
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: c1(C(=O)N(Cc2c(F)cccc2)CCOC)c(nc(nc1)C(C)(C)C)O
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1O)C(C)(C)C)Cc1ccccc1F
• InChI: InChI=1S/C19H24FN3O3/c1-19(2,3)18-21-11-14(16(24)22-18)17(25)23(9-10-26-4)12-13-7-5-6-8-15(13)20/h5-8,11H,9-10,12H2,1-4H3,(H,21,22,24)
• InChIKey: XTWJJKFIBXFIDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-N-[(2-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-tert-butyl-N-[(2-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)pyrimidine-5-carboxamide
• 别名: 2-tert-butyl-N-(2-fluorobenzyl)-4-hydroxy-N-(2-methoxyethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.875905
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.3297815
• LogD (pH = 7.4): 4.3296437
• Log P: 4.329785
• 摩尔折射率: 98.0878 cm^3
• 极化性: 36.6303 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.32
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 7