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

• ChemBase编号: 372963
• 分子式: C15H18N6O3S
• 平均质量: 362.40682
• 单一同位素质量: 362.11610947
• SMILES: c12nc(c(nc1non2)NCc1sccc1)N(CC1OCCOC1)C
• Canonical SMILES: CN(c1nc2nonc2nc1NCc1cccs1)CC1COCCO1
• InChI: InChI=1S/C15H18N6O3S/c1-21(8-10-9-22-4-5-23-10)15-14(16-7-11-3-2-6-25-11)17-12-13(18-15)20-24-19-12/h2-3,6,10H,4-5,7-9H2,1H3,(H,16,17,19)
• InChIKey: FKBSCDCVZSVBKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.215424
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.7393154
• LogD (pH = 7.4): 1.7393154
• Log P: 1.7393154
• 摩尔折射率: 97.5067 cm^3
• 极化性: 34.105938 Å^3
• 极化表面积: 98.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.28
• LOG S: -3.17
• 极化表面积: 98.43 Å^2
• 可自由旋转的化学键: 6