methyl[2-(2-methyl-1H-imidazol-1-yl)propyl][(4-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 724949
• 分子式: C13H21N5
• 平均质量: 247.33934
• 单一同位素质量: 247.1796957
• SMILES: n1(c(ncc1)C)C(CN(Cc1nc(c[nH]1)C)C)C
• Canonical SMILES: CN(CC(n1ccnc1C)C)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C13H21N5/c1-10-7-15-13(16-10)9-17(4)8-11(2)18-6-5-14-12(18)3/h5-7,11H,8-9H2,1-4H3,(H,15,16)
• InChIKey: KBTUGJKFEXYWBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(2-methyl-1H-imidazol-1-yl)propyl][(4-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: methyl[(4-methyl-1H-imidazol-2-yl)methyl][2-(2-methylimidazol-1-yl)propyl]amine
• 别名: N-methyl-2-(2-methyl-1H-imidazol-1-yl)-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1-propanamine

理论计算性质

JChem

• Acid pKa: 14.010828
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.178929
• LogD (pH = 7.4): 0.014886856
• Log P: 0.44727585
• 摩尔折射率: 72.274 cm^3
• 极化性: 27.73047 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: 4
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.05
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5