2-[(2,6-dichlorophenyl)methyl]-N,N-diethyl-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 420328
• 分子式: C16H17Cl2N3O2
• 平均质量: 354.23108
• 单一同位素质量: 353.06978216
• SMILES: c1(C(=O)N(CC)CC)c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl)CC
• InChI: InChI=1S/C16H17Cl2N3O2/c1-3-21(4-2)16(23)11-9-19-14(20-15(11)22)8-10-12(17)6-5-7-13(10)18/h5-7,9H,3-4,8H2,1-2H3,(H,19,20,22)
• InChIKey: IAEPUCWBYYLUAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dichlorophenyl)methyl]-N,N-diethyl-4-hydroxypyrimidine-5-carboxamide
• IUPAC传统名: 2-[(2,6-dichlorophenyl)methyl]-N,N-diethyl-4-hydroxypyrimidine-5-carboxamide
• 别名: 2-(2,6-dichlorobenzyl)-N,N-diethyl-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.85676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4345527
• LogD (pH = 7.4): 4.4344077
• Log P: 4.4345555
• 摩尔折射率: 92.3416 cm^3
• 极化性: 34.521595 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.09
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5