1-methyl-1-[2-(pyridin-2-yl)ethyl]-3-(2,4,6-trimethylpyridin-3-yl)urea

• ChemBase编号: 471449
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: C(=O)(Nc1c(nc(cc1C)C)C)N(CCc1ncccc1)C
• Canonical SMILES: Cc1cc(C)c(c(n1)C)NC(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C17H22N4O/c1-12-11-13(2)19-14(3)16(12)20-17(22)21(4)10-8-15-7-5-6-9-18-15/h5-7,9,11H,8,10H2,1-4H3,(H,20,22)
• InChIKey: DMBGVDWWGCZKNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1-[2-(pyridin-2-yl)ethyl]-3-(2,4,6-trimethylpyridin-3-yl)urea
• IUPAC传统名: 1-methyl-1-[2-(pyridin-2-yl)ethyl]-3-(2,4,6-trimethylpyridin-3-yl)urea
• 别名: N-methyl-N-(2-pyridin-2-ylethyl)-N'-(2,4,6-trimethylpyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 12.724277
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5114652
• LogD (pH = 7.4): 1.6293966
• Log P: 1.7085373
• 摩尔折射率: 88.0913 cm^3
• 极化性: 33.115204 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: 2.1
• LOG S: -1.87
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4