methyl[(4-methyl-1H-imidazol-5-yl)methyl](quinoxalin-2-ylmethyl)amine

• ChemBase编号: 603173
• 分子式: C15H17N5
• 平均质量: 267.32898
• 单一同位素质量: 267.14839557
• SMILES: c1(c(nc[nH]1)C)CN(Cc1nc2c(nc1)cccc2)C
• Canonical SMILES: CN(Cc1[nH]cnc1C)Cc1cnc2c(n1)cccc2
• InChI: InChI=1S/C15H17N5/c1-11-15(18-10-17-11)9-20(2)8-12-7-16-13-5-3-4-6-14(13)19-12/h3-7,10H,8-9H2,1-2H3,(H,17,18)
• InChIKey: FGIYNXSVGMYRAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-methyl-1H-imidazol-5-yl)methyl](quinoxalin-2-ylmethyl)amine
• IUPAC传统名: methyl[(5-methyl-3H-imidazol-4-yl)methyl](quinoxalin-2-ylmethyl)amine
• 别名: N-methyl-1-(4-methyl-1H-imidazol-5-yl)-N-(quinoxalin-2-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.055642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29024222
• LogD (pH = 7.4): 0.90789425
• Log P: 0.9793214
• 摩尔折射率: 77.5073 cm^3
• 极化性: 31.303913 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -1.0
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4