1-[6-(cyclopentylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-N,N-diethylpiperidine-4-carboxamide

• ChemBase编号: 559479
• 分子式: C19H29N7O2
• 平均质量: 387.47926
• 单一同位素质量: 387.2382732
• SMILES: n1c2c(nc(c1N1CCC(C(=O)N(CC)CC)CC1)NC1CCCC1)non2
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)c1nc2nonc2nc1NC1CCCC1)CC
• InChI: InChI=1S/C19H29N7O2/c1-3-25(4-2)19(27)13-9-11-26(12-10-13)18-17(20-14-7-5-6-8-14)21-15-16(22-18)24-28-23-15/h13-14H,3-12H2,1-2H3,(H,20,21,23)
• InChIKey: BHQKCSFURWZCPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(cyclopentylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-N,N-diethylpiperidine-4-carboxamide
• IUPAC传统名: 1-[6-(cyclopentylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-N,N-diethylpiperidine-4-carboxamide
• 别名: 1-[6-(cyclopentylamino)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-N,N-diethyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 17.559368
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0895073
• LogD (pH = 7.4): 2.0895078
• Log P: 2.0895078
• 摩尔折射率: 112.1239 cm^3
• 极化性: 39.579803 Å^3
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.22
• LOG S: -4.34
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 4