2-{4-[(3-hydroxypiperidin-1-yl)methyl]phenyl}-6-[2-(1H-pyrazol-1-yl)ethyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 658041
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1([nH]c(=O)cc(n1)CCn1nccc1)c1ccc(CN2CC(O)CCC2)cc1
• Canonical SMILES: OC1CCCN(C1)Cc1ccc(cc1)c1nc(CCn2cccn2)cc(=O)[nH]1
• InChI: InChI=1S/C21H25N5O2/c27-19-3-1-10-25(15-19)14-16-4-6-17(7-5-16)21-23-18(13-20(28)24-21)8-12-26-11-2-9-22-26/h2,4-7,9,11,13,19,27H,1,3,8,10,12,14-15H2,(H,23,24,28)
• InChIKey: PSVMGSDNUGEVIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.204787
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7732596
• LogD (pH = 7.4): -0.054608047
• Log P: 0.8228716
• 摩尔折射率: 120.9947 cm^3
• 极化性: 41.115593 Å^3
• 极化表面积: 82.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.65
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6