6-[4-(4-propylpyrimidine-5-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 398477
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: C(=O)(c1c(ncnc1)CCC)N1CCN(c2ncc(C#N)cc2)CC1
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCN(CC1)c1ccc(cn1)C#N
• InChI: InChI=1S/C18H20N6O/c1-2-3-16-15(12-20-13-22-16)18(25)24-8-6-23(7-9-24)17-5-4-14(10-19)11-21-17/h4-5,11-13H,2-3,6-9H2,1H3
• InChIKey: YJHHBUSRDDAACF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(4-propylpyrimidine-5-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 6-[4-(4-propylpyrimidine-5-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• 别名: 6-{4-[(4-propylpyrimidin-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): 1.5948681
• LogD (pH = 7.4): 1.595318
• Log P: 1.5953237
• 摩尔折射率: 95.8403 cm^3
• 极化性: 35.144028 Å^3
• 极化表面积: 86.01 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: 0.45
• LOG S: -2.3
• 极化表面积: 86.01 Å^2
• 可自由旋转的化学键: 4