2-[4-(5-acetyl-4-methylpyrimidin-2-yl)piperazin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 345522
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: c1(nc(c(cn1)C(=O)C)C)N1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)c1ncc(c(n1)C)C(=O)C
• InChI: InChI=1S/C17H18N6O/c1-12-15(13(2)24)11-20-17(21-12)23-8-6-22(7-9-23)16-14(10-18)4-3-5-19-16/h3-5,11H,6-9H2,1-2H3
• InChIKey: ILUUMJUBVSHDAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-acetyl-4-methylpyrimidin-2-yl)piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-[4-(5-acetyl-4-methylpyrimidin-2-yl)piperazin-1-yl]pyridine-3-carbonitrile
• 别名: 2-[4-(5-acetyl-4-methylpyrimidin-2-yl)piperazin-1-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.752926
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.494561
• LogD (pH = 7.4): 1.496677
• Log P: 1.4967041
• 摩尔折射率: 92.518 cm^3
• 极化性: 33.5052 Å^3
• 极化表面积: 86.01 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: 5
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.46
• 极化表面积: 86.01 Å^2
• 可自由旋转的化学键: 3