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

• ChemBase编号: 367409
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1c([nH]c(=O)cc1c1ccncc1)c1cc(CN2CC(CO)CCC2)ccc1
• Canonical SMILES: OCC1CCCN(C1)Cc1cccc(c1)c1nc(cc(=O)[nH]1)c1ccncc1
• InChI: InChI=1S/C22H24N4O2/c27-15-17-4-2-10-26(14-17)13-16-3-1-5-19(11-16)22-24-20(12-21(28)25-22)18-6-8-23-9-7-18/h1,3,5-9,11-12,17,27H,2,4,10,13-15H2,(H,24,25,28)
• InChIKey: IQBSMMBSBYUGKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.203359
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8307304
• LogD (pH = 7.4): -0.12655184
• Log P: 0.78221375
• 摩尔折射率: 110.5326 cm^3
• 极化性: 41.709553 Å^3
• 极化表面积: 77.82 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: 2
• Log P: 1.1
• LOG S: -2.88
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5