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

• ChemBase编号: 592510
• 分子式: C17H27N7O2
• 平均质量: 361.44198
• 单一同位素质量: 361.22262314
• SMILES: c12nc(c(nc1non2)NC1CCCC1)N(CCCN1CCOCC1)C
• Canonical SMILES: CN(c1nc2nonc2nc1NC1CCCC1)CCCN1CCOCC1
• InChI: InChI=1S/C17H27N7O2/c1-23(7-4-8-24-9-11-25-12-10-24)17-16(18-13-5-2-3-6-13)19-14-15(20-17)22-26-21-14/h13H,2-12H2,1H3,(H,18,19,21)
• InChIKey: FJHUOQZPKULVJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.579487
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.10914098
• LogD (pH = 7.4): 1.4032367
• Log P: 1.5224755
• 摩尔折射率: 104.5882 cm^3
• 极化性: 36.902813 Å^3
• 极化表面积: 92.44 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: 1
• Log P: 4.6
• LOG S: -2.39
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 7