[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][4-(2-methyl-1H-imidazol-1-yl)butan-2-yl]amine

• ChemBase编号: 622332
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)CNC(CCn1c(ncc1)C)C
• Canonical SMILES: CC(CCn1ccnc1C)NCc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C18H25N5/c1-12-9-16-17(10-13(12)2)22-18(21-16)11-20-14(3)5-7-23-8-6-19-15(23)4/h6,8-10,14,20H,5,7,11H2,1-4H3,(H,21,22)
• InChIKey: KIBPKGNJISBPOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][4-(2-methyl-1H-imidazol-1-yl)butan-2-yl]amine
• IUPAC传统名: [(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][4-(2-methylimidazol-1-yl)butan-2-yl]amine
• 别名: N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-4-(2-methyl-1H-imidazol-1-yl)butan-2-amine

理论计算性质

JChem

• Acid pKa: 11.965452
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3488787
• LogD (pH = 7.4): 1.1038258
• Log P: 2.4243884
• 摩尔折射率: 93.2913 cm^3
• 极化性: 37.027916 Å^3
• 极化表面积: 58.53 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: 2
• Log P: 2.4
• LOG S: -2.51
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 6