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

• ChemBase编号: 750432
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1c([nH]c(=O)cc1c1cnccc1)c1ccc(CN2CC(CC2)N(C)C)cc1
• Canonical SMILES: CN(C1CCN(C1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1cccnc1)C
• InChI: InChI=1S/C22H25N5O/c1-26(2)19-9-11-27(15-19)14-16-5-7-17(8-6-16)22-24-20(12-21(28)25-22)18-4-3-10-23-13-18/h3-8,10,12-13,19H,9,11,14-15H2,1-2H3,(H,24,25,28)
• InChIKey: YBZSBXRBIXTVPW-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-3-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(4-{[3-(dimethylamino)pyrrolidin-1-yl]methyl}phenyl)-6-(pyridin-3-yl)-3H-pyrimidin-4-one
• 别名: 2-(4-{[3-(dimethylamino)pyrrolidin-1-yl]methyl}phenyl)-6-pyridin-3-ylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.941533
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.270592
• LogD (pH = 7.4): -0.81855965
• Log P: 0.44138274
• 摩尔折射率: 112.6748 cm^3
• 极化性: 42.626724 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