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

• ChemBase编号: 496527
• 分子式: C15H18N6O2S
• 平均质量: 346.40742
• 单一同位素质量: 346.12119485
• SMILES: n1c2c(nc(c1N(C1CCOCC1)C)NCc1sccc1)non2
• Canonical SMILES: CN(c1nc2nonc2nc1NCc1cccs1)C1CCOCC1
• InChI: InChI=1S/C15H18N6O2S/c1-21(10-4-6-22-7-5-10)15-14(16-9-11-3-2-8-24-11)17-12-13(18-15)20-23-19-12/h2-3,8,10H,4-7,9H2,1H3,(H,16,17,19)
• InChIKey: MTBSQOGVXJKBGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.210495
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.9062104
• LogD (pH = 7.4): 1.9062104
• Log P: 1.9062104
• 摩尔折射率: 96.194 cm^3
• 极化性: 33.35937 Å^3
• 极化表面积: 89.2 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: 3.35
• LOG S: -3.73
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 5