2-(4-{[3-(dimethylamino)pyrrolidin-1-yl]methyl}phenyl)-6-(pyridin-4-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 725949
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1c([nH]c(=O)cc1c1ccncc1)c1ccc(CN2CC(CC2)N(C)C)cc1
• Canonical SMILES: CN(C1CCN(C1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1ccncc1)C
• InChI: InChI=1S/C22H25N5O/c1-26(2)19-9-12-27(15-19)14-16-3-5-18(6-4-16)22-24-20(13-21(28)25-22)17-7-10-23-11-8-17/h3-8,10-11,13,19H,9,12,14-15H2,1-2H3,(H,24,25,28)
• InChIKey: BOGHEQKQBKNJNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.942152
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2711008
• LogD (pH = 7.4): -0.8186674
• Log P: 0.44157806
• 摩尔折射率: 112.6748 cm^3
• 极化性: 42.625996 Å^3
• 极化表面积: 60.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.39
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5