1-[4-methyl-2-(3-phenylpiperazin-1-yl)pyrimidin-5-yl]ethan-1-one

• ChemBase编号: 595085
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(nc(c(cn1)C(=O)C)C)N1CC(NCC1)c1ccccc1
• Canonical SMILES: CC(=O)c1cnc(nc1C)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C17H20N4O/c1-12-15(13(2)22)10-19-17(20-12)21-9-8-18-16(11-21)14-6-4-3-5-7-14/h3-7,10,16,18H,8-9,11H2,1-2H3
• InChIKey: AANRACPYOGBNLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-methyl-2-(3-phenylpiperazin-1-yl)pyrimidin-5-yl]ethan-1-one
• IUPAC传统名: 1-[4-methyl-2-(3-phenylpiperazin-1-yl)pyrimidin-5-yl]ethanone
• 别名: 1-[4-methyl-2-(3-phenylpiperazin-1-yl)pyrimidin-5-yl]ethanone

理论计算性质

JChem

• Acid pKa: 15.752248
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.88383347
• LogD (pH = 7.4): 0.83516127
• Log P: 1.7738949
• 摩尔折射率: 87.1294 cm^3
• 极化性: 32.935062 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -2.24
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3