N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 415196
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: c12nc(c(nc1non2)NCC1(N2CCOCC2)CCCC1)N1CCCC1
• Canonical SMILES: O1CCN(CC1)C1(CCCC1)CNc1nc2nonc2nc1N1CCCC1
• InChI: InChI=1S/C18H27N7O2/c1-2-6-18(5-1,25-9-11-26-12-10-25)13-19-16-17(24-7-3-4-8-24)21-15-14(20-16)22-27-23-15/h1-13H2,(H,19,20,22)
• InChIKey: VJNXSCSBZQSBBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-{[1-(4-morpholinyl)cyclopentyl]methyl}-6-(1-pyrrolidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 17.200985
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.036956593
• LogD (pH = 7.4): 1.5575073
• Log P: 1.792082
• 摩尔折射率: 107.1534 cm^3
• 极化性: 38.018944 Å^3
• 极化表面积: 92.44 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: 7
• 质子供体: 1
• Log P: 4.85
• LOG S: -3.05
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 5