3-(4-cyano-2-ethylphenyl)-1-[1-(pyrazin-2-yl)piperidin-3-yl]urea

• ChemBase编号: 480589
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: N1(c2nccnc2)CC(NC(=O)Nc2c(cc(C#N)cc2)CC)CCC1
• Canonical SMILES: CCc1cc(C#N)ccc1NC(=O)NC1CCCN(C1)c1cnccn1
• InChI: InChI=1S/C19H22N6O/c1-2-15-10-14(11-20)5-6-17(15)24-19(26)23-16-4-3-9-25(13-16)18-12-21-7-8-22-18/h5-8,10,12,16H,2-4,9,13H2,1H3,(H2,23,24,26)
• InChIKey: IYVSJECWFMWFGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-cyano-2-ethylphenyl)-1-[1-(pyrazin-2-yl)piperidin-3-yl]urea
• IUPAC传统名: 3-(4-cyano-2-ethylphenyl)-1-[1-(pyrazin-2-yl)piperidin-3-yl]urea
• 别名: N-(4-cyano-2-ethylphenyl)-N'-(1-pyrazin-2-ylpiperidin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 13.357137
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4495049
• LogD (pH = 7.4): 2.449613
• Log P: 2.449615
• 摩尔折射率: 101.5867 cm^3
• 极化性: 37.36398 Å^3
• 极化表面积: 93.94 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: 4
• 质子供体: 2
• Log P: 2.6
• LOG S: -4.24
• 极化表面积: 93.94 Å^2
• 可自由旋转的化学键: 4