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

• ChemBase编号: 526904
• 分子式: C20H21N7O2S
• 平均质量: 423.49144
• 单一同位素质量: 423.14774395
• SMILES: n1c2c(nc(c1N(Cc1ncccc1)CC1OCCC1)NCc1sccc1)non2
• Canonical SMILES: C1COC(C1)CN(c1nc2nonc2nc1NCc1cccs1)Cc1ccccn1
• InChI: InChI=1S/C20H21N7O2S/c1-2-8-21-14(5-1)12-27(13-15-6-3-9-28-15)20-19(22-11-16-7-4-10-30-16)23-17-18(24-20)26-29-25-17/h1-2,4-5,7-8,10,15H,3,6,9,11-13H2,(H,22,23,25)
• InChIKey: QGZGTSJFEPMHSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.16668
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.934154
• LogD (pH = 7.4): 2.9516578
• Log P: 2.951886
• 摩尔折射率: 117.9067 cm^3
• 极化性: 42.01076 Å^3
• 极化表面积: 102.09 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: 7
• 质子供体: 1
• Log P: 4.43
• LOG S: -4.76
• 极化表面积: 102.09 Å^2
• 可自由旋转的化学键: 8