methyl[(4-methyl-1H-imidazol-2-yl)methyl]{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}amine

• ChemBase编号: 507344
• 分子式: C13H21N5
• 平均质量: 247.33934
• 单一同位素质量: 247.1796957
• SMILES: c1(n(ccn1)C(C)C)CN(Cc1nc(c[nH]1)C)C
• Canonical SMILES: CN(Cc1nccn1C(C)C)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C13H21N5/c1-10(2)18-6-5-14-13(18)9-17(4)8-12-15-7-11(3)16-12/h5-7,10H,8-9H2,1-4H3,(H,15,16)
• InChIKey: SCUXZGWPWFQPJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-methyl-1H-imidazol-2-yl)methyl]{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}amine
• IUPAC传统名: [(1-isopropylimidazol-2-yl)methyl](methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• 别名: 1-(1-isopropyl-1H-imidazol-2-yl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.010542
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.49508777
• LogD (pH = 7.4): 0.63973504
• Log P: 0.67693776
• 摩尔折射率: 72.4325 cm^3
• 极化性: 27.805668 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 1.28
• LOG S: -1.09
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5