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

• ChemBase编号: 515304
• 分子式: C20H27N7O2
• 平均质量: 397.47408
• 单一同位素质量: 397.22262314
• SMILES: c12nc(c(nc1non2)NCc1ccccc1)N(CC1CN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(C1)CN(c1nc2nonc2nc1NCc1ccccc1)C
• InChI: InChI=1S/C20H27N7O2/c1-26(13-16-8-9-27(14-16)10-11-28-2)20-19(21-12-15-6-4-3-5-7-15)22-17-18(23-20)25-29-24-17/h3-7,16H,8-14H2,1-2H3,(H,21,22,24)
• InChIKey: BYEOWIVJZIAKSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.749655
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.0556676
• LogD (pH = 7.4): 0.5968679
• Log P: 2.0695624
• 摩尔折射率: 117.4414 cm^3
• 极化性: 41.65997 Å^3
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.73
• LOG S: -3.31
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 8