3-[4-methyl-3-(propan-2-yl)phenyl]-1-{3-[(pyridin-3-yl)amino]propyl}urea

• ChemBase编号: 629605
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: C(=O)(Nc1cc(c(cc1)C)C(C)C)NCCCNc1cnccc1
• Canonical SMILES: O=C(Nc1ccc(c(c1)C(C)C)C)NCCCNc1cccnc1
• InChI: InChI=1S/C19H26N4O/c1-14(2)18-12-16(8-7-15(18)3)23-19(24)22-11-5-10-21-17-6-4-9-20-13-17/h4,6-9,12-14,21H,5,10-11H2,1-3H3,(H2,22,23,24)
• InChIKey: ZWRAKVIZTKAIHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-methyl-3-(propan-2-yl)phenyl]-1-{3-[(pyridin-3-yl)amino]propyl}urea
• IUPAC传统名: 3-(3-isopropyl-4-methylphenyl)-1-[3-(pyridin-3-ylamino)propyl]urea
• 别名: N-(3-isopropyl-4-methylphenyl)-N'-[3-(pyridin-3-ylamino)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.962167
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.6671066
• LogD (pH = 7.4): 2.9699147
• Log P: 2.9763036
• 摩尔折射率: 100.7177 cm^3
• 极化性: 37.074543 Å^3
• 极化表面积: 66.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.65
• LOG S: -3.84
• 极化表面积: 66.05 Å^2
• 可自由旋转的化学键: 7