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

• ChemBase编号: 590667
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1c([nH]c(=O)cc1C1OCCC1)c1ccc(CN2CC(n3nccc3)C2)cc1
• Canonical SMILES: O=c1cc(nc([nH]1)c1ccc(cc1)CN1CC(C1)n1cccn1)C1CCCO1
• InChI: InChI=1S/C21H23N5O2/c27-20-11-18(19-3-1-10-28-19)23-21(24-20)16-6-4-15(5-7-16)12-25-13-17(14-25)26-9-2-8-22-26/h2,4-9,11,17,19H,1,3,10,12-14H2,(H,23,24,27)
• InChIKey: DOQGZQUAYVUIKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.055837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3497567
• LogD (pH = 7.4): 1.562571
• Log P: 1.6681641
• 摩尔折射率: 118.5817 cm^3
• 极化性: 40.46162 Å^3
• 极化表面积: 71.75 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: 1
• Log P: 0.69
• LOG S: -2.54
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5