N5,N5-dimethyl-N6-[1-(3-methylpyridin-2-yl)propan-2-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 343178
• 分子式: C15H19N7O
• 平均质量: 313.35766
• 单一同位素质量: 313.16510826
• SMILES: c12nc(c(nc1non2)NC(Cc1ncccc1C)C)N(C)C
• Canonical SMILES: CC(Cc1ncccc1C)Nc1nc2nonc2nc1N(C)C
• InChI: InChI=1S/C15H19N7O/c1-9-6-5-7-16-11(9)8-10(2)17-14-15(22(3)4)19-13-12(18-14)20-23-21-13/h5-7,10H,8H2,1-4H3,(H,17,18,20)
• InChIKey: HBXADXRFQCVAKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5,N5-dimethyl-N6-[1-(3-methylpyridin-2-yl)propan-2-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N5,N5-dimethyl-N6-[1-(3-methylpyridin-2-yl)propan-2-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N,N-dimethyl-N'-[1-methyl-2-(3-methyl-2-pyridinyl)ethyl][1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• Acid pKa: 17.43719
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5861659
• LogD (pH = 7.4): 2.0513341
• Log P: 2.0629516
• 摩尔折射率: 92.3089 cm^3
• 极化性: 31.773983 Å^3
• 极化表面积: 92.86 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: 6
• 质子供体: 1
• Log P: 3.98
• LOG S: -3.46
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 4