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

• ChemBase编号: 589918
• 分子式: C18H29N7O2
• 平均质量: 375.46856
• 单一同位素质量: 375.2382732
• SMILES: c12nc(c(nc1non2)NC1CCCC1)N(CCCCN1CCOCC1)C
• Canonical SMILES: CN(c1nc2nonc2nc1NC1CCCC1)CCCCN1CCOCC1
• InChI: InChI=1S/C18H29N7O2/c1-24(8-4-5-9-25-10-12-26-13-11-25)18-17(19-14-6-2-3-7-14)20-15-16(21-18)23-27-22-15/h14H,2-13H2,1H3,(H,19,20,22)
• InChIKey: UZQKDNDLZGMFDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.579744
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.0596622
• LogD (pH = 7.4): 1.6922631
• Log P: 2.039838
• 摩尔折射率: 109.2328 cm^3
• 极化性: 38.734737 Å^3
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.63
• LOG S: -2.78
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 8