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

• ChemBase编号: 563379
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: n1c([nH]c(=O)cc1c1cnccc1)c1ccc(CN2C[C@H](CC2)O)cc1
• Canonical SMILES: O[C@H]1CCN(C1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1cccnc1
• InChI: InChI=1S/C20H20N4O2/c25-17-7-9-24(13-17)12-14-3-5-15(6-4-14)20-22-18(10-19(26)23-20)16-2-1-8-21-11-16/h1-6,8,10-11,17,25H,7,9,12-13H2,(H,22,23,26)/t17-/m0/s1
• InChIKey: MKBKGGVUXXDBAX-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.192641
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3687882
• LogD (pH = 7.4): -0.656025
• Log P: 0.23115204
• 摩尔折射率: 100.948 cm^3
• 极化性: 38.026012 Å^3
• 极化表面积: 77.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.38
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4