1-{2-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 467268
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(=O)n(CC(=O)N2CCC(c3n(ccn3)CC)CC2)cccn1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)Cn1cccnc1=O
• InChI: InChI=1S/C16H21N5O2/c1-2-19-11-7-17-15(19)13-4-9-20(10-5-13)14(22)12-21-8-3-6-18-16(21)23/h3,6-8,11,13H,2,4-5,9-10,12H2,1H3
• InChIKey: YLTZLVIGXAGNBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl}pyrimidin-2-one
• 别名: 1-{2-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.237286
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1320632
• LogD (pH = 7.4): -0.48035756
• Log P: -0.44955665
• 摩尔折射率: 86.5127 cm^3
• 极化性: 32.48224 Å^3
• 极化表面积: 70.8 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: 0
• Log P: -0.4
• LOG S: -2.47
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 4