2-[4-(piperazin-1-ylmethyl)phenyl]-6-[2-(1H-pyrazol-1-yl)ethyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 461100
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1([nH]c(=O)cc(n1)CCn1nccc1)c1ccc(CN2CCNCC2)cc1
• Canonical SMILES: O=c1cc(CCn2cccn2)nc([nH]1)c1ccc(cc1)CN1CCNCC1
• InChI: InChI=1S/C20H24N6O/c27-19-14-18(6-11-26-10-1-7-22-26)23-20(24-19)17-4-2-16(3-5-17)15-25-12-8-21-9-13-25/h1-5,7,10,14,21H,6,8-9,11-13,15H2,(H,23,24,27)
• InChIKey: OSWIDSRVDGIUEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.860012
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3057804
• LogD (pH = 7.4): -0.9378987
• Log P: 0.24570686
• 摩尔折射率: 118.2466 cm^3
• 极化性: 40.17895 Å^3
• 极化表面积: 74.55 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: 0.75
• LOG S: -2.5
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6