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

• ChemBase编号: 665439
• 分子式: C19H18F3N5O
• 平均质量: 389.3743296
• 单一同位素质量: 389.14634488
• SMILES: c1(nc([nH]c(=O)c1C)c1cc(CN2CC(n3nccc3)C2)ccc1)C(F)(F)F
• Canonical SMILES: O=c1[nH]c(nc(c1C)C(F)(F)F)c1cccc(c1)CN1CC(C1)n1cccn1
• InChI: InChI=1S/C19H18F3N5O/c1-12-16(19(20,21)22)24-17(25-18(12)28)14-5-2-4-13(8-14)9-26-10-15(11-26)27-7-3-6-23-27/h2-8,15H,9-11H2,1H3,(H,24,25,28)
• InChIKey: LSPQDSDWMBHYNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-(3-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]methyl}phenyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-methyl-2-(3-{[3-(pyrazol-1-yl)azetidin-1-yl]methyl}phenyl)-6-(trifluoromethyl)-3H-pyrimidin-4-one
• 别名: 5-methyl-2-(3-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]methyl}phenyl)-6-(trifluoromethyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.220949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.403824
• LogD (pH = 7.4): 2.471548
• Log P: 2.4112337
• 摩尔折射率: 110.1342 cm^3
• 极化性: 36.07561 Å^3
• 极化表面积: 62.52 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: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.98
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4