3-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl]-1-{2-[(pyridin-3-yl)amino]ethyl}urea

• ChemBase编号: 834676
• 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)NCCNc1cnccc1)C
• Canonical SMILES: O=C(Nc1cc2c(cc1N(C)C)n(c(=O)n2C)C)NCCNc1cccnc1
• InChI: InChI=1S/C19H25N7O2/c1-24(2)15-11-17-16(25(3)19(28)26(17)4)10-14(15)23-18(27)22-9-8-21-13-6-5-7-20-12-13/h5-7,10-12,21H,8-9H2,1-4H3,(H2,22,23,27)
• InChIKey: PRFUJGYGIMRDAJ-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-{2-[(pyridin-3-yl)amino]ethyl}urea
• IUPAC传统名: 3-[6-(dimethylamino)-1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl]-1-[2-(pyridin-3-ylamino)ethyl]urea
• 别名: N-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]-N'-[2-(pyridin-3-ylamino)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.133865
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.25139797
• LogD (pH = 7.4): 0.52273536
• Log P: 0.5281195
• 摩尔折射率: 111.2175 cm^3
• 极化性: 39.983307 Å^3
• 极化表面积: 92.84 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: 3
• Log P: 0.29
• LOG S: -3.55
• 极化表面积: 96.22 Å^2
• 可自由旋转的化学键: 6