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

• ChemBase编号: 537300
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: c12c(nc(c(n1)NC(Cc1ncccc1C)C)NC1CC1)non2
• Canonical SMILES: CC(Cc1ncccc1C)Nc1nc2nonc2nc1NC1CC1
• InChI: InChI=1S/C16H19N7O/c1-9-4-3-7-17-12(9)8-10(2)18-13-14(19-11-5-6-11)21-16-15(20-13)22-24-23-16/h3-4,7,10-11H,5-6,8H2,1-2H3,(H,18,20,22)(H,19,21,23)
• InChIKey: IKWSGCQQXUPNEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.26428
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.4164596
• LogD (pH = 7.4): 1.8816327
• Log P: 1.8932503
• 摩尔折射率: 95.2853 cm^3
• 极化性: 32.89025 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: 4.28
• LOG S: -3.82
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 6