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

• ChemBase编号: 346581
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1c([nH]c(=O)cc1C1COCC1)c1cc(CN(Cc2cnccc2)C)ccc1
• Canonical SMILES: CN(Cc1cccnc1)Cc1cccc(c1)c1nc(cc(=O)[nH]1)C1COCC1
• InChI: InChI=1S/C22H24N4O2/c1-26(14-17-5-3-8-23-12-17)13-16-4-2-6-18(10-16)22-24-20(11-21(27)25-22)19-7-9-28-15-19/h2-6,8,10-12,19H,7,9,13-15H2,1H3,(H,24,25,27)
• InChIKey: AZDUOVFWGCOJTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 41.71506 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
• Acid pKa: 9.096479
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7118203
• LogD (pH = 7.4): 1.0304441
• Log P: 1.3727233
• 摩尔折射率: 110.6828 cm^3

Provided by Chembridge

• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -1.38