6-[(2-methoxyphenyl)methyl]-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 481698
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(nc(cc(=O)[nH]1)Cc1c(OC)cccc1)c1ccc(CN2CCCC2)cc1
• Canonical SMILES: COc1ccccc1Cc1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C23H25N3O2/c1-28-21-7-3-2-6-19(21)14-20-15-22(27)25-23(24-20)18-10-8-17(9-11-18)16-26-12-4-5-13-26/h2-3,6-11,15H,4-5,12-14,16H2,1H3,(H,24,25,27)
• InChIKey: WMASXQRWULXFSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-methoxyphenyl)methyl]-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-[(2-methoxyphenyl)methyl]-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-3H-pyrimidin-4-one
• 别名: 6-(2-methoxybenzyl)-2-[4-(1-pyrrolidinylmethyl)phenyl]-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.840442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10410051
• LogD (pH = 7.4): 1.5861716
• Log P: 2.7608373
• 摩尔折射率: 113.0052 cm^3
• 极化性: 42.607735 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: 3.26
• LOG S: -4.72
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6