3-(5-tert-butyl-2-methoxyphenyl)-1-{2-[(pyridin-3-yl)amino]ethyl}urea

• ChemBase编号: 817713
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C(=O)(Nc1cc(C(C)(C)C)ccc1OC)NCCNc1cnccc1
• Canonical SMILES: COc1ccc(cc1NC(=O)NCCNc1cccnc1)C(C)(C)C
• InChI: InChI=1S/C19H26N4O2/c1-19(2,3)14-7-8-17(25-4)16(12-14)23-18(24)22-11-10-21-15-6-5-9-20-13-15/h5-9,12-13,21H,10-11H2,1-4H3,(H2,22,23,24)
• InChIKey: VPBNMRRKQIIHFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-tert-butyl-2-methoxyphenyl)-1-{2-[(pyridin-3-yl)amino]ethyl}urea
• IUPAC传统名: 3-(5-tert-butyl-2-methoxyphenyl)-1-[2-(pyridin-3-ylamino)ethyl]urea
• 别名: N-(5-tert-butyl-2-methoxyphenyl)-N'-[2-(pyridin-3-ylamino)ethyl]urea

理论计算性质

JChem

• Acid pKa: 11.980585
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2689261
• LogD (pH = 7.4): 2.5399084
• Log P: 2.5452983
• 摩尔折射率: 101.7494 cm^3
• 极化性: 37.825123 Å^3
• 极化表面积: 75.28 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: 3
• 质子供体: 3
• Log P: 2.11
• LOG S: -3.5
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 7