3-[cyclopropyl(6-methylpyridin-2-yl)methyl]-1-(2,3-dimethylphenyl)urea

• ChemBase编号: 726563
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: C(=O)(Nc1c(c(ccc1)C)C)NC(C1CC1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C(C1CC1)NC(=O)Nc1cccc(c1C)C
• InChI: InChI=1S/C19H23N3O/c1-12-6-4-8-16(14(12)3)21-19(23)22-18(15-10-11-15)17-9-5-7-13(2)20-17/h4-9,15,18H,10-11H2,1-3H3,(H2,21,22,23)
• InChIKey: JPEWRCGJONQRBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[cyclopropyl(6-methylpyridin-2-yl)methyl]-1-(2,3-dimethylphenyl)urea
• IUPAC传统名: 3-[cyclopropyl(6-methylpyridin-2-yl)methyl]-1-(2,3-dimethylphenyl)urea
• 别名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-N'-(2,3-dimethylphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.713645
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.7705379
• LogD (pH = 7.4): 3.8391547
• Log P: 3.8401058
• 摩尔折射率: 92.7891 cm^3
• 极化性: 35.12924 Å^3
• 极化表面积: 54.02 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: 2
• 质子供体: 2
• Log P: 3.49
• LOG S: -3.14
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 4