2-[2-({[(3-methoxyphenyl)methyl](methyl)amino}methyl)phenyl]-5,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 547004
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1([nH]c(=O)c(c(n1)C)C)c1c(CN(Cc2cc(OC)ccc2)C)cccc1
• Canonical SMILES: COc1cccc(c1)CN(Cc1ccccc1c1nc(C)c(c(=O)[nH]1)C)C
• InChI: InChI=1S/C22H25N3O2/c1-15-16(2)23-21(24-22(15)26)20-11-6-5-9-18(20)14-25(3)13-17-8-7-10-19(12-17)27-4/h5-12H,13-14H2,1-4H3,(H,23,24,26)
• InChIKey: NBNOJIALLLANQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[(3-methoxyphenyl)methyl](methyl)amino}methyl)phenyl]-5,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[2-({[(3-methoxyphenyl)methyl](methyl)amino}methyl)phenyl]-5,6-dimethyl-3H-pyrimidin-4-one
• 别名: 2-(2-{[(3-methoxybenzyl)(methyl)amino]methyl}phenyl)-5,6-dimethylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.095788
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.719448
• LogD (pH = 7.4): 2.481288
• Log P: 3.123012
• 摩尔折射率: 109.8149 cm^3
• 极化性: 41.496002 Å^3
• 极化表面积: 53.93 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: 2.98
• LOG S: -4.39
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6