N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[(3-methylquinoxalin-2-yl)methyl]cyclopropanamine

• ChemBase编号: 778236
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: c1(n(ccn1)C)CN(C1CC1)Cc1nc2c(nc1C)cccc2
• Canonical SMILES: Cc1nc2ccccc2nc1CN(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C18H21N5/c1-13-17(21-16-6-4-3-5-15(16)20-13)11-23(14-7-8-14)12-18-19-9-10-22(18)2/h3-6,9-10,14H,7-8,11-12H2,1-2H3
• InChIKey: LEEGMWRMGAVIBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[(3-methylquinoxalin-2-yl)methyl]cyclopropanamine
• IUPAC传统名: N-[(1-methylimidazol-2-yl)methyl]-N-[(3-methylquinoxalin-2-yl)methyl]cyclopropanamine
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[(3-methylquinoxalin-2-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 摩尔折射率: 89.0647 cm^3
• 极化性: 36.018337 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.16575
• LogD (pH = 7.4): 1.7988468
• Log P: 1.8217274

Provided by Chembridge

• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.85
• LOG S: -2.01