3-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-ethyl-1-(pyridin-4-ylmethyl)urea

• ChemBase编号: 842893
• 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)N(Cc1ccncc1)CC)C)CC
• Canonical SMILES: CCN(C(=O)Nc1cc2c(cc1C)n(c(=O)n2CC)CC)Cc1ccncc1
• InChI: InChI=1S/C21H27N5O2/c1-5-24(14-16-8-10-22-11-9-16)20(27)23-17-13-19-18(12-15(17)4)25(6-2)21(28)26(19)7-3/h8-13H,5-7,14H2,1-4H3,(H,23,27)
• InChIKey: PNWFYAWLYORDJH-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-ethyl-1-(pyridin-4-ylmethyl)urea
• IUPAC传统名: 3-(1,3-diethyl-6-methyl-2-oxo-1,3-benzodiazol-5-yl)-1-ethyl-1-(pyridin-4-ylmethyl)urea
• 别名: N'-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-N-ethyl-N-(pyridin-4-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.360441
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.56798
• LogD (pH = 7.4): 2.6759512
• Log P: 2.677571
• 摩尔折射率: 111.3024 cm^3
• 极化性: 41.28104 Å^3
• 极化表面积: 68.78 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: 1
• Log P: 2.87
• LOG S: -3.13
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 6