2-{4-[3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanoyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 580946
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H22N6O2/c1-14-12-15(2)25(19(27)22-14)7-5-17(26)23-8-10-24(11-9-23)18-16(13-20)4-3-6-21-18/h3-4,6,12H,5,7-11H2,1-2H3
• InChIKey: ABEKFZSDYWMWBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanoyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 2-{4-[3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)propanoyl]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): 0.36106572
• LogD (pH = 7.4): 0.36193302
• Log P: 0.36194408
• 摩尔折射率: 103.0975 cm^3
• 极化性: 37.821095 Å^3
• 极化表面积: 92.9 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: -0.51
• LOG S: -3.01
• 极化表面积: 95.12 Å^2
• 可自由旋转的化学键: 4