2-(5-methyl-1-propyl-1H-pyrazol-4-yl)-6-(1-methylpiperidin-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 568492
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(c2c(n(nc2)CCC)C)nc(cc(=O)[nH]1)C1CN(CCC1)C
• Canonical SMILES: CCCn1ncc(c1C)c1nc(cc(=O)[nH]1)C1CCCN(C1)C
• InChI: InChI=1S/C17H25N5O/c1-4-7-22-12(2)14(10-18-22)17-19-15(9-16(23)20-17)13-6-5-8-21(3)11-13/h9-10,13H,4-8,11H2,1-3H3,(H,19,20,23)
• InChIKey: HDWYUXNFBWTATI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1-propyl-1H-pyrazol-4-yl)-6-(1-methylpiperidin-3-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(5-methyl-1-propylpyrazol-4-yl)-6-(1-methylpiperidin-3-yl)-3H-pyrimidin-4-one
• 别名: 6-(1-methylpiperidin-3-yl)-2-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.120876
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7204299
• LogD (pH = 7.4): 0.0031478598
• Log P: 0.8188144
• 摩尔折射率: 104.5867 cm^3
• 极化性: 34.51372 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: 0.78
• LOG S: -2.17
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4