1-butyl-3-(2,6-dimethylpyridin-3-yl)-1-(pyridin-4-ylmethyl)urea

• ChemBase编号: 620636
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: C(=O)(Nc1c(nc(cc1)C)C)N(Cc1ccncc1)CCCC
• Canonical SMILES: CCCCN(C(=O)Nc1ccc(nc1C)C)Cc1ccncc1
• InChI: InChI=1S/C18H24N4O/c1-4-5-12-22(13-16-8-10-19-11-9-16)18(23)21-17-7-6-14(2)20-15(17)3/h6-11H,4-5,12-13H2,1-3H3,(H,21,23)
• InChIKey: YCEGBDCKSXHHSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-3-(2,6-dimethylpyridin-3-yl)-1-(pyridin-4-ylmethyl)urea
• IUPAC传统名: 1-butyl-3-(2,6-dimethylpyridin-3-yl)-1-(pyridin-4-ylmethyl)urea
• 别名: N-butyl-N'-(2,6-dimethylpyridin-3-yl)-N-(pyridin-4-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.524863
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6243352
• LogD (pH = 7.4): 2.1882439
• Log P: 2.2005303
• 摩尔折射率: 92.7465 cm^3
• 极化性: 35.032776 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 2.79
• LOG S: -2.56
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6