N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-hydroxy-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 331189
• 分子式: C16H15ClFN3O2
• 平均质量: 335.7606032
• 单一同位素质量: 335.08368264
• SMILES: C(=O)(c1c(nc(nc1)C)O)N(Cc1c(F)cccc1Cl)C1CC1
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)N(C1CC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C16H15ClFN3O2/c1-9-19-7-11(15(22)20-9)16(23)21(10-5-6-10)8-12-13(17)3-2-4-14(12)18/h2-4,7,10H,5-6,8H2,1H3,(H,19,20,22)
• InChIKey: CBUKZFXZVRXBLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-hydroxy-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-hydroxy-2-methylpyrimidine-5-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-N-cyclopropyl-4-hydroxy-2-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.933374
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.673272
• LogD (pH = 7.4): 3.6731536
• Log P: 3.6732774
• 摩尔折射率: 85.3579 cm^3
• 极化性: 31.633547 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.51
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4