3-methyl-3-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea

• ChemBase编号: 725796
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: C(=O)(Nc1cc(C(=O)N2CCN(CC2)C)ccc1)N(CCn1c(ncc1)C)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cccc(c1)NC(=O)N(CCn1ccnc1C)C
• InChI: InChI=1S/C20H28N6O2/c1-16-21-7-8-25(16)14-11-24(3)20(28)22-18-6-4-5-17(15-18)19(27)26-12-9-23(2)10-13-26/h4-8,15H,9-14H2,1-3H3,(H,22,28)
• InChIKey: JJRDZPHZAOWMNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea
• IUPAC传统名: 3-methyl-3-[2-(2-methylimidazol-1-yl)ethyl]-1-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea
• 别名: N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-N'-{3-[(4-methylpiperazin-1-yl)carbonyl]phenyl}urea

理论计算性质

JChem

• Acid pKa: 13.077777
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8599018
• LogD (pH = 7.4): 0.15478733
• Log P: 0.49986643
• 摩尔折射率: 110.6942 cm^3
• 极化性: 41.047726 Å^3
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.82
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 5