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

• ChemBase编号: 816598
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c12c(nc(c(n1)NC(c1ccncc1)CC)NC1CCCC1)non2
• Canonical SMILES: CCC(c1ccncc1)Nc1nc2nonc2nc1NC1CCCC1
• InChI: InChI=1S/C17H21N7O/c1-2-13(11-7-9-18-10-8-11)20-15-14(19-12-5-3-4-6-12)21-16-17(22-15)24-25-23-16/h7-10,12-13H,2-6H2,1H3,(H,19,21,23)(H,20,22,24)
• InChIKey: JGIOSPYHECZCNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.113932
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.3647761
• LogD (pH = 7.4): 2.4714081
• Log P: 2.473004
• 摩尔折射率: 99.7929 cm^3
• 极化性: 34.867718 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: 4.83
• LOG S: -4.14
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 5