5-[4-(1-benzyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 728026
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CCC(c2n(ccn2)Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C)N1CCC(CC1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C21H23N5O2/c1-15-23-13-18(20(27)24-15)21(28)25-10-7-17(8-11-25)19-22-9-12-26(19)14-16-5-3-2-4-6-16/h2-6,9,12-13,17H,7-8,10-11,14H2,1H3,(H,23,24,27)
• InChIKey: HCRLETCCZISNNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1-benzyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[4-(1-benzylimidazol-2-yl)piperidine-1-carbonyl]-2-methyl-3H-pyrimidin-4-one
• 别名: 5-{[4-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-2-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.011609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.27961424
• LogD (pH = 7.4): 0.9035769
• Log P: 0.9410147
• 摩尔折射率: 105.7406 cm^3
• 极化性: 40.206013 Å^3
• 极化表面积: 79.59 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: 0.25
• LOG S: -3.48
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4