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

• ChemBase编号: 640094
• 分子式: C22H20N6O
• 平均质量: 384.4338
• 单一同位素质量: 384.16985929
• SMILES: n1c([nH]c(=O)cc1c1ccncc1)c1ccc(CN2CC(n3nccc3)C2)cc1
• Canonical SMILES: O=c1[nH]c(nc(c1)c1ccncc1)c1ccc(cc1)CN1CC(C1)n1cccn1
• InChI: InChI=1S/C22H20N6O/c29-21-12-20(17-6-9-23-10-7-17)25-22(26-21)18-4-2-16(3-5-18)13-27-14-19(15-27)28-11-1-8-24-28/h1-12,19H,13-15H2,(H,25,26,29)
• InChIKey: XEYYTQDSYNJHKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.045321
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.16386734
• LogD (pH = 7.4): 1.378807
• Log P: 1.4845424
• 摩尔折射率: 122.7827 cm^3
• 极化性: 41.886997 Å^3
• 极化表面积: 75.41 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: 1.48
• LOG S: -3.27
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5