3-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl]-1-[1-(pyrazin-2-yl)propan-2-yl]urea

• ChemBase编号: 672352
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: c1(=O)n(c2c(n1C)cc(c(c2)N(C)C)NC(=O)NC(Cc1nccnc1)C)C
• Canonical SMILES: CC(Cc1cnccn1)NC(=O)Nc1cc2c(cc1N(C)C)n(c(=O)n2C)C
• InChI: InChI=1S/C19H25N7O2/c1-12(8-13-11-20-6-7-21-13)22-18(27)23-14-9-16-17(10-15(14)24(2)3)26(5)19(28)25(16)4/h6-7,9-12H,8H2,1-5H3,(H2,22,23,27)
• InChIKey: AXMVRBVDOGLADN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.118337
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.49512726
• LogD (pH = 7.4): 0.4954756
• Log P: 0.49548084
• 摩尔折射率: 107.9864 cm^3
• 极化性: 39.79365 Å^3
• 极化表面积: 93.7 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: 2
• Log P: 0.92
• LOG S: -2.78
• 极化表面积: 97.08 Å^2
• 可自由旋转的化学键: 5