3-(4,5-dimethyl-1H-1,3-benzodiazol-6-yl)-1-[(5-ethylpyridin-2-yl)methyl]-1-methylurea

• ChemBase编号: 596681
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: C(=O)(Nc1c(c(c2c(c1)[nH]cn2)C)C)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)Nc1cc2[nH]cnc2c(c1C)C)C
• InChI: InChI=1S/C19H23N5O/c1-5-14-6-7-15(20-9-14)10-24(4)19(25)23-16-8-17-18(22-11-21-17)13(3)12(16)2/h6-9,11H,5,10H2,1-4H3,(H,21,22)(H,23,25)
• InChIKey: PHGCOFKIABDXHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-1,3-benzodiazol-6-yl)-1-[(5-ethylpyridin-2-yl)methyl]-1-methylurea
• IUPAC传统名: 3-(6,7-dimethyl-3H-1,3-benzodiazol-5-yl)-1-[(5-ethylpyridin-2-yl)methyl]-1-methylurea
• 别名: N'-(4,5-dimethyl-1H-benzimidazol-6-yl)-N-[(5-ethylpyridin-2-yl)methyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 12.595972
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.381264
• LogD (pH = 7.4): 3.1253648
• Log P: 3.1841264
• 摩尔折射率: 99.9597 cm^3
• 极化性: 38.33115 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.32
• LOG S: -2.34
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4