3-(4-methoxy-3,5-dimethylphenyl)-1-{3-[(pyridin-3-yl)amino]propyl}urea

• ChemBase编号: 739735
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: C(=O)(Nc1cc(c(c(c1)C)OC)C)NCCCNc1cnccc1
• Canonical SMILES: COc1c(C)cc(cc1C)NC(=O)NCCCNc1cccnc1
• InChI: InChI=1S/C18H24N4O2/c1-13-10-16(11-14(2)17(13)24-3)22-18(23)21-9-5-8-20-15-6-4-7-19-12-15/h4,6-7,10-12,20H,5,8-9H2,1-3H3,(H2,21,22,23)
• InChIKey: NUTHDTWPBXJMMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxy-3,5-dimethylphenyl)-1-{3-[(pyridin-3-yl)amino]propyl}urea
• IUPAC传统名: 3-(4-methoxy-3,5-dimethylphenyl)-1-[3-(pyridin-3-ylamino)propyl]urea
• 别名: N-(4-methoxy-3,5-dimethylphenyl)-N'-[3-(pyridin-3-ylamino)propyl]urea

理论计算性质

JChem

• Acid pKa: 14.251616
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7778475
• LogD (pH = 7.4): 2.0806556
• Log P: 2.0870445
• 摩尔折射率: 98.0313 cm^3
• 极化性: 35.910236 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: 1.41
• LOG S: -2.8
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 7