2-[4-({[(3-chlorophenyl)methyl](methyl)amino}methyl)phenyl]-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 790245
• 分子式: C20H20ClN3O
• 平均质量: 353.8453
• 单一同位素质量: 353.12948996
• SMILES: c1([nH]c(=O)cc(n1)C)c1ccc(CN(Cc2cc(Cl)ccc2)C)cc1
• Canonical SMILES: CN(Cc1cccc(c1)Cl)Cc1ccc(cc1)c1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C20H20ClN3O/c1-14-10-19(25)23-20(22-14)17-8-6-15(7-9-17)12-24(2)13-16-4-3-5-18(21)11-16/h3-11H,12-13H2,1-2H3,(H,22,23,25)
• InChIKey: KVXHGIJIZQCRAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({[(3-chlorophenyl)methyl](methyl)amino}methyl)phenyl]-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[4-({[(3-chlorophenyl)methyl](methyl)amino}methyl)phenyl]-6-methyl-3H-pyrimidin-4-one
• 别名: 2-(4-{[(3-chlorobenzyl)(methyl)amino]methyl}phenyl)-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.141392
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.09803
• LogD (pH = 7.4): 2.862128
• Log P: 3.515354
• 摩尔折射率: 103.7994 cm^3
• 极化性: 38.98781 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 3.62
• LOG S: -4.87
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5