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

• ChemBase编号: 830681
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: [nH]1c(nc(c(c1=O)C)C)c1ccc(CN2CC(n3nccc3)C2)cc1
• Canonical SMILES: Cc1nc([nH]c(=O)c1C)c1ccc(cc1)CN1CC(C1)n1cccn1
• InChI: InChI=1S/C19H21N5O/c1-13-14(2)21-18(22-19(13)25)16-6-4-15(5-7-16)10-23-11-17(12-23)24-9-3-8-20-24/h3-9,17H,10-12H2,1-2H3,(H,21,22,25)
• InChIKey: MVHUBJXOOZKGTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.029964
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.68294144
• LogD (pH = 7.4): 1.8957103
• Log P: 2.0019336
• 摩尔折射率: 109.4327 cm^3
• 极化性: 36.809864 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: 1.7
• LOG S: -3.1
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4