6-{1-[(1-ethyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 848448
• 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)C1CCN(Cc2n(cnc2)CC)CC1
• Canonical SMILES: CCn1cncc1CN1CCC(CC1)c1nc[nH]c(=O)c1
• InChI: InChI=1S/C15H21N5O/c1-2-20-11-16-8-13(20)9-19-5-3-12(4-6-19)14-7-15(21)18-10-17-14/h7-8,10-12H,2-6,9H2,1H3,(H,17,18,21)
• InChIKey: BEZGHMGPCABMEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(1-ethyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-{1-[(3-ethylimidazol-4-yl)methyl]piperidin-4-yl}-3H-pyrimidin-4-one
• 别名: 6-{1-[(1-ethyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.460586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6874118
• LogD (pH = 7.4): -1.0621284
• Log P: -0.31481063
• 摩尔折射率: 83.289 cm^3
• 极化性: 30.92606 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: -0.48
• LOG S: -2.2
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4