3-(2,6-dimethylpyridin-3-yl)-1-{3-[(5-methylpyridin-2-yl)amino]propyl}urea

• ChemBase编号: 348971
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1c(c(NC(=O)NCCCNc2ncc(cc2)C)ccc1C)C
• Canonical SMILES: O=C(Nc1ccc(nc1C)C)NCCCNc1ccc(cn1)C
• InChI: InChI=1S/C17H23N5O/c1-12-5-8-16(20-11-12)18-9-4-10-19-17(23)22-15-7-6-13(2)21-14(15)3/h5-8,11H,4,9-10H2,1-3H3,(H,18,20)(H2,19,22,23)
• InChIKey: PRYNNDGOGPEJIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,6-dimethylpyridin-3-yl)-1-{3-[(5-methylpyridin-2-yl)amino]propyl}urea
• IUPAC传统名: 3-(2,6-dimethylpyridin-3-yl)-1-{3-[(5-methylpyridin-2-yl)amino]propyl}urea
• 别名: N-(2,6-dimethylpyridin-3-yl)-N'-{3-[(5-methylpyridin-2-yl)amino]propyl}urea

理论计算性质

JChem

• Acid pKa: 12.682762
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.31574407
• LogD (pH = 7.4): 1.2131159
• Log P: 1.3708198
• 摩尔折射率: 93.8665 cm^3
• 极化性: 34.259136 Å^3
• 极化表面积: 78.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.71
• LOG S: -3.8
• 极化表面积: 78.94 Å^2
• 可自由旋转的化学键: 6