N-butyl-N-[(4-chlorophenyl)methyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 713095
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: c1(C(=O)N(Cc2ccc(Cl)cc2)CCCC)c(nc(nc1)C)O
• Canonical SMILES: CCCCN(C(=O)c1cnc(nc1O)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C17H20ClN3O2/c1-3-4-9-21(11-13-5-7-14(18)8-6-13)17(23)15-10-19-12(2)20-16(15)22/h5-8,10H,3-4,9,11H2,1-2H3,(H,19,20,22)
• InChIKey: TYTJHYQHEUCPTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-[(4-chlorophenyl)methyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-butyl-N-[(4-chlorophenyl)methyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• 别名: N-butyl-N-(4-chlorobenzyl)-4-hydroxy-2-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.936563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3537498
• LogD (pH = 7.4): 4.353632
• Log P: 4.353755
• 摩尔折射率: 91.8039 cm^3
• 极化性: 34.432987 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.87
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6