[1-(diethylamino)propan-2-yl][(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine

• ChemBase编号: 578840
• 分子式: C16H26N4
• 平均质量: 274.40444
• 单一同位素质量: 274.21574685
• SMILES: n1c([nH]c2c1cc(cc2)C)CNC(CN(CC)CC)C
• Canonical SMILES: CCN(CC(NCc1nc2c([nH]1)ccc(c2)C)C)CC
• InChI: InChI=1S/C16H26N4/c1-5-20(6-2)11-13(4)17-10-16-18-14-8-7-12(3)9-15(14)19-16/h7-9,13,17H,5-6,10-11H2,1-4H3,(H,18,19)
• InChIKey: JHPSYOLRMPCJHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(diethylamino)propan-2-yl][(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine
• IUPAC传统名: [1-(diethylamino)propan-2-yl][(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine
• 别名: N~1~,N~1~-diethyl-N~2~-[(5-methyl-1H-benzimidazol-2-yl)methyl]propane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 11.757712
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0973618
• LogD (pH = 7.4): 0.521969
• Log P: 2.553276
• 摩尔折射率: 84.5198 cm^3
• 极化性: 34.268993 Å^3
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.18
• LOG S: -2.91
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 7