2-{2-[(2-methylpyrrolidin-1-yl)methyl]phenyl}-6-(phenoxymethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 487835
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1([nH]c(=O)cc(n1)COc1ccccc1)c1c(CN2C(CCC2)C)cccc1
• Canonical SMILES: CC1CCCN1Cc1ccccc1c1nc(COc2ccccc2)cc(=O)[nH]1
• InChI: InChI=1S/C23H25N3O2/c1-17-8-7-13-26(17)15-18-9-5-6-12-21(18)23-24-19(14-22(27)25-23)16-28-20-10-3-2-4-11-20/h2-6,9-12,14,17H,7-8,13,15-16H2,1H3,(H,24,25,27)
• InChIKey: PYHYQKPECTULAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(2-methylpyrrolidin-1-yl)methyl]phenyl}-6-(phenoxymethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-{2-[(2-methylpyrrolidin-1-yl)methyl]phenyl}-6-(phenoxymethyl)-3H-pyrimidin-4-one
• 别名: 2-{2-[(2-methylpyrrolidin-1-yl)methyl]phenyl}-6-(phenoxymethyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.859331
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26836613
• LogD (pH = 7.4): 1.6798611
• Log P: 2.877594
• 摩尔折射率: 112.1454 cm^3
• 极化性: 42.611088 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: 3.18
• LOG S: -4.66
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6