2-[4-(2,4-dimethylpyrimidine-5-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 559174
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: c1(C(=O)N2CCN(c3c(C#N)cccn3)CC2)c(nc(nc1)C)C
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C17H18N6O/c1-12-15(11-20-13(2)21-12)17(24)23-8-6-22(7-9-23)16-14(10-18)4-3-5-19-16/h3-5,11H,6-9H2,1-2H3
• InChIKey: KCUWQPFCKZBRKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,4-dimethylpyrimidine-5-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-[4-(2,4-dimethylpyrimidine-5-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• 别名: 2-{4-[(2,4-dimethylpyrimidin-5-yl)carbonyl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0729827
• LogD (pH = 7.4): 1.0741098
• Log P: 1.0741242
• 摩尔折射率: 91.2368 cm^3
• 极化性: 33.23561 Å^3
• 极化表面积: 86.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.57
• LOG S: -2.64
• 极化表面积: 86.01 Å^2
• 可自由旋转的化学键: 2