6-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 710388
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1c(nc[nH]c1=O)C1CN(Cc2cn(nc2)CC)CCC1
• Canonical SMILES: CCn1ncc(c1)CN1CCCC(C1)c1nc[nH]c(=O)c1
• InChI: InChI=1S/C15H21N5O/c1-2-20-9-12(7-18-20)8-19-5-3-4-13(10-19)14-6-15(21)17-11-16-14/h6-7,9,11,13H,2-5,8,10H2,1H3,(H,16,17,21)
• InChIKey: UCZJHVJPATYTEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.477269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.550879
• LogD (pH = 7.4): -0.80318165
• Log P: 0.09001559
• 摩尔折射率: 94.3646 cm^3
• 极化性: 30.919493 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: -0.06
• LOG S: -2.56
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4