N5-methyl-N5-[3-(pyrrolidin-1-yl)propyl]-N6-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 842473
• 分子式: C17H23N7OS
• 平均质量: 373.47582
• 单一同位素质量: 373.16847939
• SMILES: c12nc(c(nc1non2)NCc1sccc1)N(CCCN1CCCC1)C
• Canonical SMILES: CN(c1nc2nonc2nc1NCc1cccs1)CCCN1CCCC1
• InChI: InChI=1S/C17H23N7OS/c1-23(7-5-10-24-8-2-3-9-24)17-16(18-12-13-6-4-11-26-13)19-14-15(20-17)22-25-21-14/h4,6,11H,2-3,5,7-10,12H2,1H3,(H,18,19,21)
• InChIKey: REIAILOLIJJXBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-methyl-N5-[3-(pyrrolidin-1-yl)propyl]-N6-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N5-methyl-N5-[3-(pyrrolidin-1-yl)propyl]-N6-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N-methyl-N-[3-(1-pyrrolidinyl)propyl]-N'-(2-thienylmethyl)[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• Acid pKa: 16.228405
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8646178
• LogD (pH = 7.4): 0.6171963
• Log P: 2.429426
• 摩尔折射率: 108.144 cm^3
• 极化性: 37.811237 Å^3
• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.88
• LOG S: -3.56
• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 8