1-methyl-1-[(3-methylpyridin-4-yl)methyl]-3-[2-(propan-2-yl)-1H-1,3-benzodiazol-5-yl]urea

• ChemBase编号: 555397
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1c([nH]c2c1cc(NC(=O)N(Cc1c(cncc1)C)C)cc2)C(C)C
• Canonical SMILES: O=C(N(Cc1ccncc1C)C)Nc1ccc2c(c1)nc([nH]2)C(C)C
• InChI: InChI=1S/C19H23N5O/c1-12(2)18-22-16-6-5-15(9-17(16)23-18)21-19(25)24(4)11-14-7-8-20-10-13(14)3/h5-10,12H,11H2,1-4H3,(H,21,25)(H,22,23)
• InChIKey: BQDHYLMZILHLHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1-[(3-methylpyridin-4-yl)methyl]-3-[2-(propan-2-yl)-1H-1,3-benzodiazol-5-yl]urea
• IUPAC传统名: 3-(2-isopropyl-1H-1,3-benzodiazol-5-yl)-1-methyl-1-[(3-methylpyridin-4-yl)methyl]urea
• 别名: N'-(2-isopropyl-1H-benzimidazol-5-yl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.312202
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.137617
• LogD (pH = 7.4): 2.9753828
• Log P: 2.99783
• 摩尔折射率: 99.4406 cm^3
• 极化性: 38.40836 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: 1.93
• LOG S: -2.01
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4