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

• ChemBase编号: 624249
• 分子式: C14H15N7O
• 平均质量: 297.3152
• 单一同位素质量: 297.13380814
• SMILES: c12c(nc(c(n1)NC1CC1)NCCc1ccncc1)non2
• Canonical SMILES: n1ccc(cc1)CCNc1nc2nonc2nc1NC1CC1
• InChI: InChI=1S/C14H15N7O/c1-2-10(1)17-12-11(18-13-14(19-12)21-22-20-13)16-8-5-9-3-6-15-7-4-9/h3-4,6-7,10H,1-2,5,8H2,(H,16,18,20)(H,17,19,21)
• InChIKey: MYXXRHWYVHUKEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.562376
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.64232725
• LogD (pH = 7.4): 0.9276122
• Log P: 0.9334305
• 摩尔折射率: 86.4031 cm^3
• 极化性: 29.30071 Å^3
• 极化表面积: 101.65 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: 6
• 质子供体: 2
• Log P: 3.52
• LOG S: -3.63
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 6