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

• ChemBase编号: 562890
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1([nH]c(=O)cc(n1)C)c1cc(CN2CC(n3nccc3)C2)ccc1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)c1cccc(c1)CN1CC(C1)n1cccn1
• InChI: InChI=1S/C18H19N5O/c1-13-8-17(24)21-18(20-13)15-5-2-4-14(9-15)10-22-11-16(12-22)23-7-3-6-19-23/h2-9,16H,10-12H2,1H3,(H,20,21,24)
• InChIKey: WWDMWTKDRGLXDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.074389
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40806207
• LogD (pH = 7.4): 1.5239264
• Log P: 1.606383
• 摩尔折射率: 105.0756 cm^3
• 极化性: 34.968433 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.61
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4