1-(4-methyl-2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}pyrimidin-5-yl)ethan-1-one

• ChemBase编号: 571336
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c1(nc(c(cn1)C(=O)C)C)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: CC(=O)c1cnc(nc1C)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C16H22N6O/c1-12-14(13(2)23)10-18-16(19-12)22-8-6-21(7-9-22)11-15-17-4-5-20(15)3/h4-5,10H,6-9,11H2,1-3H3
• InChIKey: IIPBZUYWCSACNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}pyrimidin-5-yl)ethan-1-one
• IUPAC传统名: 1-(4-methyl-2-{4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}pyrimidin-5-yl)ethanone
• 别名: 1-(4-methyl-2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}pyrimidin-5-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.752961
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.31693205
• LogD (pH = 7.4): 0.25578818
• Log P: 0.27554822
• 摩尔折射率: 89.9324 cm^3
• 极化性: 33.366127 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -1.13
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4