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

• ChemBase编号: 638023
• 分子式: C18H31N7O2
• 平均质量: 377.48444
• 单一同位素质量: 377.25392327
• SMILES: n1c2c(nc(c1N(C1CC(NC(C1)(C)C)(C)C)C)NCCCOC)non2
• Canonical SMILES: COCCCNc1nc2nonc2nc1N(C1CC(C)(C)NC(C1)(C)C)C
• InChI: InChI=1S/C18H31N7O2/c1-17(2)10-12(11-18(3,4)24-17)25(5)16-15(19-8-7-9-26-6)20-13-14(21-16)23-27-22-13/h12,24H,7-11H2,1-6H3,(H,19,20,22)
• InChIKey: UKAGUHIMEHKEAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.246315
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.8724134
• LogD (pH = 7.4): -1.4039967
• Log P: 1.3587157
• 摩尔折射率: 110.3953 cm^3
• 极化性: 39.451935 Å^3
• 极化表面积: 101.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.53
• LOG S: -3.41
• 极化表面积: 101.23 Å^2
• 可自由旋转的化学键: 6