N-(butan-2-yl)-2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-methylpyrimidine-5-carboxamide

• ChemBase编号: 862159
• 分子式: C17H19Cl2N3O2
• 平均质量: 368.25766
• 单一同位素质量: 367.08543222
• SMILES: c1(C(=O)N(C(CC)C)C)c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: CCC(N(C(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl)C)C
• InChI: InChI=1S/C17H19Cl2N3O2/c1-4-10(2)22(3)17(24)12-9-20-15(21-16(12)23)8-11-13(18)6-5-7-14(11)19/h5-7,9-10H,4,8H2,1-3H3,(H,20,21,23)
• InChIKey: XPSRHSUYNVTKQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-methyl-N-(sec-butyl)pyrimidine-5-carboxamide
• 别名: N-(sec-butyl)-2-(2,6-dichlorobenzyl)-4-hydroxy-N-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.856543
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.9884725
• LogD (pH = 7.4): 4.988327
• Log P: 4.988475
• 摩尔折射率: 96.5358 cm^3
• 极化性: 36.351448 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: 3.05
• LOG S: -4.49
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5