2-[({[3-chloro-5-ethoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}amino)methyl]-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 615431
• 分子式: C18H22ClN3O3
• 平均质量: 363.83858
• 单一同位素质量: 363.13496926
• SMILES: [nH]1c(=O)cc(nc1CNCc1cc(c(c(c1)OCC)OCC=C)Cl)C
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1OCC)CNCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C18H22ClN3O3/c1-4-6-25-18-14(19)8-13(9-15(18)24-5-2)10-20-11-16-21-12(3)7-17(23)22-16/h4,7-9,20H,1,5-6,10-11H2,2-3H3,(H,21,22,23)
• InChIKey: XQYSCFWHWOWNPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({[3-chloro-5-ethoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}amino)methyl]-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[({[3-chloro-5-ethoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}amino)methyl]-6-methyl-3H-pyrimidin-4-one
• 别名: 2-({[4-(allyloxy)-3-chloro-5-ethoxybenzyl]amino}methyl)-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.880349
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.83193916
• LogD (pH = 7.4): 2.1486914
• Log P: 2.20915
• 摩尔折射率: 99.5582 cm^3
• 极化性: 37.932777 Å^3
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.92
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 9