N-cyclopentyl-6-[4-(thiophene-2-carbonyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 694425
• 分子式: C18H21N7O2S
• 平均质量: 399.47004
• 单一同位素质量: 399.14774395
• SMILES: n1c2c(nc(c1N1CCN(C(=O)c3sccc3)CC1)NC1CCCC1)non2
• Canonical SMILES: O=C(c1cccs1)N1CCN(CC1)c1nc2nonc2nc1NC1CCCC1
• InChI: InChI=1S/C18H21N7O2S/c26-18(13-6-3-11-28-13)25-9-7-24(8-10-25)17-16(19-12-4-1-2-5-12)20-14-15(21-17)23-27-22-14/h3,6,11-12H,1-2,4-5,7-10H2,(H,19,20,22)
• InChIKey: BURNVSONKJMQNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-6-[4-(thiophene-2-carbonyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-cyclopentyl-6-[4-(thiophene-2-carbonyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-cyclopentyl-6-[4-(2-thienylcarbonyl)-1-piperazinyl][1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 17.544792
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.5034413
• LogD (pH = 7.4): 2.5034413
• Log P: 2.5034413
• 摩尔折射率: 110.5109 cm^3
• 极化性: 38.492493 Å^3
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.51
• LOG S: -5.1
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 4