6-(4-cyclopentyl-1,4-diazepan-1-yl)-N-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 572728
• 分子式: C19H25N7OS
• 平均质量: 399.5131
• 单一同位素质量: 399.18412946
• SMILES: c12nc(c(nc1non2)NCc1sccc1)N1CCN(C2CCCC2)CCC1
• Canonical SMILES: C1CCC(C1)N1CCCN(CC1)c1nc2nonc2nc1NCc1cccs1
• InChI: InChI=1S/C19H25N7OS/c1-2-6-14(5-1)25-8-4-9-26(11-10-25)19-18(20-13-15-7-3-12-28-15)21-16-17(22-19)24-27-23-16/h3,7,12,14H,1-2,4-6,8-11,13H2,(H,20,21,23)
• InChIKey: ZSWDNGAHPFSMOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-cyclopentyl-1,4-diazepan-1-yl)-N-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: 6-(4-cyclopentyl-1,4-diazepan-1-yl)-N-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: 6-(4-cyclopentyl-1,4-diazepan-1-yl)-N-(2-thienylmethyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 16.20474
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.10602413
• LogD (pH = 7.4): 1.3450465
• Log P: 3.2068055
• 摩尔折射率: 115.0472 cm^3
• 极化性: 40.759632 Å^3
• 极化表面积: 83.21 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: 6
• 质子供体: 1
• Log P: 4.88
• LOG S: -4.24
• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 5