N-cyclopropyl-1-(5-hydroxypyrazine-2-carbonyl)piperazine-2-carboxamide

• ChemBase编号: 661703
• 分子式: C13H17N5O3
• 平均质量: 291.30578
• 单一同位素质量: 291.13313943
• SMILES: N1(C(=O)c2ncc(nc2)O)C(C(=O)NC2CC2)CNCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cnc(cn1)O)NC1CC1
• InChI: InChI=1S/C13H17N5O3/c19-11-7-15-9(5-16-11)13(21)18-4-3-14-6-10(18)12(20)17-8-1-2-8/h5,7-8,10,14H,1-4,6H2,(H,16,19)(H,17,20)
• InChIKey: CISXEEBEUANRQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(5-hydroxypyrazine-2-carbonyl)piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(5-hydroxypyrazine-2-carbonyl)piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-[(5-hydroxy-2-pyrazinyl)carbonyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.684802
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.022691
• LogD (pH = 7.4): -1.6194266
• Log P: -1.4510548
• 摩尔折射率: 73.0538 cm^3
• 极化性: 28.11008 Å^3
• 极化表面积: 107.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -2.74
• LOG S: -0.29
• 极化表面积: 107.45 Å^2
• 可自由旋转的化学键: 3