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

• ChemBase编号: 503649
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1([nH]c(=O)cc(n1)COC)c1c(CN(Cc2c(OC)cccc2)C)cccc1
• Canonical SMILES: COCc1cc(=O)[nH]c(n1)c1ccccc1CN(Cc1ccccc1OC)C
• InChI: InChI=1S/C22H25N3O3/c1-25(14-17-9-5-7-11-20(17)28-3)13-16-8-4-6-10-19(16)22-23-18(15-27-2)12-21(26)24-22/h4-12H,13-15H2,1-3H3,(H,23,24,26)
• InChIKey: ZFVGECUNNWKMCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.067982
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.36095393
• LogD (pH = 7.4): 2.0863998
• Log P: 2.399948
• 摩尔折射率: 111.7527 cm^3
• 极化性: 42.177666 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.51
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 8