3-(3-cyano-4-ethoxyphenyl)-1-[(4,6-dimethylpyridin-2-yl)methyl]-1-methylurea

• ChemBase编号: 739750
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: C(=O)(N(Cc1nc(cc(c1)C)C)C)Nc1cc(C#N)c(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1C#N)NC(=O)N(Cc1cc(C)cc(n1)C)C
• InChI: InChI=1S/C19H22N4O2/c1-5-25-18-7-6-16(10-15(18)11-20)22-19(24)23(4)12-17-9-13(2)8-14(3)21-17/h6-10H,5,12H2,1-4H3,(H,22,24)
• InChIKey: HWZDUNMJZJXZSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-cyano-4-ethoxyphenyl)-1-[(4,6-dimethylpyridin-2-yl)methyl]-1-methylurea
• IUPAC传统名: 3-(3-cyano-4-ethoxyphenyl)-1-[(4,6-dimethylpyridin-2-yl)methyl]-1-methylurea
• 别名: N'-(3-cyano-4-ethoxyphenyl)-N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.630737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2566123
• LogD (pH = 7.4): 2.606052
• Log P: 2.6130598
• 摩尔折射率: 97.8907 cm^3
• 极化性: 36.597206 Å^3
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.14
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 5