N5-cyclopropyl-N6-[2-(diethylamino)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 433063
• 分子式: C13H21N7O
• 平均质量: 291.35214
• 单一同位素质量: 291.18075833
• SMILES: c12c(nc(c(n1)NC1CC1)NCCN(CC)CC)non2
• Canonical SMILES: CCN(CCNc1nc2nonc2nc1NC1CC1)CC
• InChI: InChI=1S/C13H21N7O/c1-3-20(4-2)8-7-14-10-11(15-9-5-6-9)17-13-12(16-10)18-21-19-13/h9H,3-8H2,1-2H3,(H,14,16,18)(H,15,17,19)
• InChIKey: VHVUUDZBAQJCSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-cyclopropyl-N6-[2-(diethylamino)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N5-cyclopropyl-N6-[2-(diethylamino)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N-cyclopropyl-N'-[2-(diethylamino)ethyl][1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• Acid pKa: 17.356962
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.4351742
• LogD (pH = 7.4): -0.9715089
• Log P: 0.87022907
• 摩尔折射率: 86.7087 cm^3
• 极化性: 29.564411 Å^3
• 极化表面积: 92.0 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: 2
• Log P: 4.19
• LOG S: -2.19
• 极化表面积: 92.0 Å^2
• 可自由旋转的化学键: 5