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

• ChemBase编号: 591433
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: n1c2c(nc(c1N(Cc1[nH]c3c(c1C)cccc3)C)N(C)C)non2
• Canonical SMILES: CN(c1nc2nonc2nc1N(C)C)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C17H19N7O/c1-10-11-7-5-6-8-12(11)18-13(10)9-24(4)17-16(23(2)3)19-14-15(20-17)22-25-21-14/h5-8,18H,9H2,1-4H3
• InChIKey: XXOIJTSZPYSMJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.757444
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.199593
• LogD (pH = 7.4): 3.199593
• Log P: 3.199593
• 摩尔折射率: 101.0686 cm^3
• 极化性: 36.059566 Å^3
• 极化表面积: 86.97 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: 5
• 质子供体: 1
• Log P: 4.89
• LOG S: -3.88
• 极化表面积: 86.97 Å^2
• 可自由旋转的化学键: 3