2-(2-{[methyl(pyridin-2-ylmethyl)amino]methyl}phenyl)-6-(oxolan-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 837394
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(nc(cc(=O)[nH]1)C1COCC1)c1c(CN(Cc2ncccc2)C)cccc1
• Canonical SMILES: CN(Cc1ccccc1c1nc(cc(=O)[nH]1)C1COCC1)Cc1ccccn1
• InChI: InChI=1S/C22H24N4O2/c1-26(14-18-7-4-5-10-23-18)13-16-6-2-3-8-19(16)22-24-20(12-21(27)25-22)17-9-11-28-15-17/h2-8,10,12,17H,9,11,13-15H2,1H3,(H,24,25,27)
• InChIKey: HTMCPHVVFLSBSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[methyl(pyridin-2-ylmethyl)amino]methyl}phenyl)-6-(oxolan-3-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(2-{[methyl(pyridin-2-ylmethyl)amino]methyl}phenyl)-6-(oxolan-3-yl)-3H-pyrimidin-4-one
• 别名: 2-(2-{[methyl(pyridin-2-ylmethyl)amino]methyl}phenyl)-6-(tetrahydrofuran-3-yl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.060312
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1405656
• LogD (pH = 7.4): 1.5563692
• Log P: 1.6558453
• 摩尔折射率: 110.1606 cm^3
• 极化性: 41.716232 Å^3
• 极化表面积: 66.82 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: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -1.12
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6