N6-benzyl-N5-methyl-N5-(1-methylpiperidin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 732223
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: n1c2c(nc(c1N(C1CCN(CC1)C)C)NCc1ccccc1)non2
• Canonical SMILES: CN1CCC(CC1)N(c1nc2nonc2nc1NCc1ccccc1)C
• InChI: InChI=1S/C18H23N7O/c1-24-10-8-14(9-11-24)25(2)18-17(19-12-13-6-4-3-5-7-13)20-15-16(21-18)23-26-22-15/h3-7,14H,8-12H2,1-2H3,(H,19,20,22)
• InChIKey: AJUPUPQAJYOADM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N6-benzyl-N5-methyl-N5-(1-methylpiperidin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N6-benzyl-N5-methyl-N5-(1-methylpiperidin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N'-benzyl-N-methyl-N-(1-methyl-4-piperidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• Acid pKa: 16.732426
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.78793365
• LogD (pH = 7.4): 0.9687939
• Log P: 2.058949
• 摩尔折射率: 106.2797 cm^3
• 极化性: 37.27339 Å^3
• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.13
• LOG S: -3.31
• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 5