3-(2,6-dimethylpyridin-3-yl)-1-methyl-1-[1-(pyridin-3-yl)propyl]urea

• ChemBase编号: 485030
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: C(=O)(N(C(c1cnccc1)CC)C)Nc1c(nc(cc1)C)C
• Canonical SMILES: CCC(N(C(=O)Nc1ccc(nc1C)C)C)c1cccnc1
• InChI: InChI=1S/C17H22N4O/c1-5-16(14-7-6-10-18-11-14)21(4)17(22)20-15-9-8-12(2)19-13(15)3/h6-11,16H,5H2,1-4H3,(H,20,22)
• InChIKey: ROLDDTCCKSXTCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,6-dimethylpyridin-3-yl)-1-methyl-1-[1-(pyridin-3-yl)propyl]urea
• IUPAC传统名: 3-(2,6-dimethylpyridin-3-yl)-1-methyl-1-[1-(pyridin-3-yl)propyl]urea
• 别名: N'-(2,6-dimethylpyridin-3-yl)-N-methyl-N-(1-pyridin-3-ylpropyl)urea

理论计算性质

JChem

• Acid pKa: 12.52476
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2805506
• LogD (pH = 7.4): 1.8041089
• Log P: 1.8157288
• 摩尔折射率: 87.8157 cm^3
• 极化性: 33.190327 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -1.84
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4