3-methyl-3-[3-(1-methyl-1H-imidazol-2-yl)propyl]-1-(2-methylquinolin-8-yl)urea

• ChemBase编号: 751417
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: C(=O)(Nc1c2nc(ccc2ccc1)C)N(CCCc1n(ccn1)C)C
• Canonical SMILES: O=C(N(CCCc1nccn1C)C)Nc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C19H23N5O/c1-14-9-10-15-6-4-7-16(18(15)21-14)22-19(25)24(3)12-5-8-17-20-11-13-23(17)2/h4,6-7,9-11,13H,5,8,12H2,1-3H3,(H,22,25)
• InChIKey: IVBNPLXMFJDBGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-[3-(1-methyl-1H-imidazol-2-yl)propyl]-1-(2-methylquinolin-8-yl)urea
• IUPAC传统名: 3-methyl-3-[3-(1-methylimidazol-2-yl)propyl]-1-(2-methylquinolin-8-yl)urea
• 别名: N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-N'-(2-methylquinolin-8-yl)urea

理论计算性质

JChem

• Acid pKa: 11.7870865
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.294996
• LogD (pH = 7.4): 2.003563
• Log P: 2.0423071
• 摩尔折射率: 99.1494 cm^3
• 极化性: 38.42353 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.9
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5