2,3-dimethyl-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide

• ChemBase编号: 640555
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1c([nH]cc1C)C(NC(=O)c1cc2nc(c(nc2cc1)C)C)CC
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C18H21N5O/c1-5-14(17-19-9-10(2)20-17)23-18(24)13-6-7-15-16(8-13)22-12(4)11(3)21-15/h6-9,14H,5H2,1-4H3,(H,19,20)(H,23,24)
• InChIKey: HZCBRHSWLSEMFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
• 别名: 2,3-dimethyl-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.874129
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.95764214
• LogD (pH = 7.4): 1.5215694
• Log P: 1.5379614
• 摩尔折射率: 91.1123 cm^3
• 极化性: 36.111797 Å^3
• 极化表面积: 83.56 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: 2
• Log P: 1.8
• LOG S: -3.1
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4