3-[(5-ethylpyridin-2-yl)methyl]-3-methyl-1-(5-methylpyridin-3-yl)urea

• ChemBase编号: 517394
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: C(=O)(N(Cc1ncc(cc1)CC)C)Nc1cc(cnc1)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)Nc1cncc(c1)C)C
• InChI: InChI=1S/C16H20N4O/c1-4-13-5-6-14(18-9-13)11-20(3)16(21)19-15-7-12(2)8-17-10-15/h5-10H,4,11H2,1-3H3,(H,19,21)
• InChIKey: GQFMQWKZXYXMNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-ethylpyridin-2-yl)methyl]-3-methyl-1-(5-methylpyridin-3-yl)urea
• IUPAC传统名: 3-[(5-ethylpyridin-2-yl)methyl]-3-methyl-1-(5-methylpyridin-3-yl)urea
• 别名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-N'-(5-methylpyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 12.043985
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0444427
• LogD (pH = 7.4): 2.165083
• Log P: 2.1667743
• 摩尔折射率: 83.8511 cm^3
• 极化性: 31.348618 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: 1.73
• LOG S: -1.45
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4