1-(3-cyano-4-methylphenyl)-3-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}urea

• ChemBase编号: 444767
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: N1(C2(CNC(=O)Nc3cc(C#N)c(cc3)C)CCCC2)CCN(CC1)C
• Canonical SMILES: N#Cc1cc(ccc1C)NC(=O)NCC1(CCCC1)N1CCN(CC1)C
• InChI: InChI=1S/C20H29N5O/c1-16-5-6-18(13-17(16)14-21)23-19(26)22-15-20(7-3-4-8-20)25-11-9-24(2)10-12-25/h5-6,13H,3-4,7-12,15H2,1-2H3,(H2,22,23,26)
• InChIKey: XTPFFZYAUQBYPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyano-4-methylphenyl)-3-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}urea
• IUPAC传统名: 1-(3-cyano-4-methylphenyl)-3-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}urea
• 别名: N-(3-cyano-4-methylphenyl)-N'-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.602074
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.25808617
• LogD (pH = 7.4): 1.4946702
• Log P: 2.614839
• 摩尔折射率: 105.6292 cm^3
• 极化性: 39.949127 Å^3
• 极化表面积: 71.4 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: 2.29
• LOG S: -4.01
• 极化表面积: 71.4 Å^2
• 可自由旋转的化学键: 4