3-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-[1-(pyridin-2-yl)propan-2-yl]urea

• ChemBase编号: 405270
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(=O)n(c2c(n1CC)cc(c(c2)NC(=O)NC(Cc1ncccc1)C)C)CC
• Canonical SMILES: CCn1c(=O)n(c2c1cc(NC(=O)NC(Cc1ccccn1)C)c(c2)C)CC
• InChI: InChI=1S/C21H27N5O2/c1-5-25-18-11-14(3)17(13-19(18)26(6-2)21(25)28)24-20(27)23-15(4)12-16-9-7-8-10-22-16/h7-11,13,15H,5-6,12H2,1-4H3,(H2,23,24,27)
• InChIKey: KBWLWBGLTWIGQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-[1-(pyridin-2-yl)propan-2-yl]urea
• IUPAC传统名: 3-(1,3-diethyl-6-methyl-2-oxo-1,3-benzodiazol-5-yl)-1-[1-(pyridin-2-yl)propan-2-yl]urea
• 别名: N-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-N'-(1-methyl-2-pyridin-2-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 13.529267
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7888687
• LogD (pH = 7.4): 2.8315716
• Log P: 2.8321466
• 摩尔折射率: 110.2531 cm^3
• 极化性: 41.28371 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.26
• LOG S: -3.46
• 极化表面积: 80.95 Å^2
• 可自由旋转的化学键: 6