N6-benzyl-N5-[(1-methyl-1H-imidazol-2-yl)methyl]-N5-(propan-2-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 406355
• 分子式: C19H22N8O
• 平均质量: 378.43098
• 单一同位素质量: 378.19165736
• SMILES: n1c2c(nc(c1N(Cc1n(ccn1)C)C(C)C)NCc1ccccc1)non2
• Canonical SMILES: CC(N(c1nc2nonc2nc1NCc1ccccc1)Cc1nccn1C)C
• InChI: InChI=1S/C19H22N8O/c1-13(2)27(12-15-20-9-10-26(15)3)19-18(21-11-14-7-5-4-6-8-14)22-16-17(23-19)25-28-24-16/h4-10,13H,11-12H2,1-3H3,(H,21,22,24)
• InChIKey: YNNAPGDERDPJBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N6-benzyl-N5-[(1-methyl-1H-imidazol-2-yl)methyl]-N5-(propan-2-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N6-benzyl-N5-isopropyl-N5-[(1-methylimidazol-2-yl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N'-benzyl-N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl][1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• Acid pKa: 16.676315
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.159261
• LogD (pH = 7.4): 2.6906726
• Log P: 2.7083714
• 摩尔折射率: 111.7871 cm^3
• 极化性: 39.131916 Å^3
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.53
• LOG S: -3.69
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 6