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

• ChemBase编号: 631138
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1([nH]c(=O)cc(n1)CCn1nccc1)c1ccc(CN2CC(CO)CCC2)cc1
• Canonical SMILES: OCC1CCCN(C1)Cc1ccc(cc1)c1nc(CCn2cccn2)cc(=O)[nH]1
• InChI: InChI=1S/C22H27N5O2/c28-16-18-3-1-10-26(15-18)14-17-4-6-19(7-5-17)22-24-20(13-21(29)25-22)8-12-27-11-2-9-23-27/h2,4-7,9,11,13,18,28H,1,3,8,10,12,14-16H2,(H,24,25,29)
• InChIKey: YNWNCFNPVHYZHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.345481
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9081755
• LogD (pH = 7.4): -0.28184128
• Log P: 0.74530554
• 摩尔折射率: 125.9347 cm^3
• 极化性: 42.95601 Å^3
• 极化表面积: 82.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.56
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 7