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

• ChemBase编号: 463485
• 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(CN2CCC(CC2)O)cc1
• Canonical SMILES: OC1CCN(CC1)Cc1ccc(cc1)c1nc(CCn2cccn2)cc(=O)[nH]1
• InChI: InChI=1S/C21H25N5O2/c27-19-7-11-25(12-8-19)15-16-2-4-17(5-3-16)21-23-18(14-20(28)24-21)6-13-26-10-1-9-22-26/h1-5,9-10,14,19,27H,6-8,11-13,15H2,(H,23,24,28)
• InChIKey: NSKWPPLMPNGQIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-hydroxypiperidin-1-yl)methyl]phenyl}-6-[2-(1H-pyrazol-1-yl)ethyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-{4-[(4-hydroxypiperidin-1-yl)methyl]phenyl}-6-[2-(pyrazol-1-yl)ethyl]-3H-pyrimidin-4-one
• 别名: 2-{4-[(4-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: 9.177776
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1497948
• LogD (pH = 7.4): -0.4089614
• Log P: 0.39452016
• 摩尔折射率: 121.2155 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: -0.04
• LOG S: -3.24
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6