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

• ChemBase编号: 719345
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(=O)n(c2c(n1C)cc(c(c2)NC(=O)NCCNc1ncccc1C)C)C
• Canonical SMILES: O=C(Nc1cc2c(cc1C)n(c(=O)n2C)C)NCCNc1ncccc1C
• InChI: InChI=1S/C19H24N6O2/c1-12-6-5-7-20-17(12)21-8-9-22-18(26)23-14-11-16-15(10-13(14)2)24(3)19(27)25(16)4/h5-7,10-11H,8-9H2,1-4H3,(H,20,21)(H2,22,23,26)
• InChIKey: PLVYIKNWDJZAJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3-methylpyridin-2-yl)amino]ethyl}-3-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea
• IUPAC传统名: 1-{2-[(3-methylpyridin-2-yl)amino]ethyl}-3-(1,3,6-trimethyl-2-oxo-1,3-benzodiazol-5-yl)urea
• 别名: N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-N'-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.55608
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7885303
• LogD (pH = 7.4): 1.8709071
• Log P: 2.0413759
• 摩尔折射率: 107.1848 cm^3
• 极化性: 38.68238 Å^3
• 极化表面积: 89.6 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: 3
• Log P: 2.46
• LOG S: -3.99
• 极化表面积: 92.98 Å^2
• 可自由旋转的化学键: 5