N-ethyl-2-[4-(5-hydroxypyrazine-2-carbonyl)piperazin-1-yl]acetamide

• ChemBase编号: 752381
• 分子式: C13H19N5O3
• 平均质量: 293.32166
• 单一同位素质量: 293.14878949
• SMILES: C(=O)(c1ncc(nc1)O)N1CCN(CC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)c1ncc(nc1)O
• InChI: InChI=1S/C13H19N5O3/c1-2-14-12(20)9-17-3-5-18(6-4-17)13(21)10-7-16-11(19)8-15-10/h7-8H,2-6,9H2,1H3,(H,14,20)(H,16,19)
• InChIKey: VFDNPAWYOPGAFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[4-(5-hydroxypyrazine-2-carbonyl)piperazin-1-yl]acetamide
• IUPAC传统名: N-ethyl-2-[4-(5-hydroxypyrazine-2-carbonyl)piperazin-1-yl]acetamide
• 别名: N-ethyl-2-{4-[(5-hydroxy-2-pyrazinyl)carbonyl]-1-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.694169
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5925173
• LogD (pH = 7.4): -1.3941482
• Log P: -1.3887198
• 摩尔折射率: 76.1406 cm^3
• 极化性: 28.819342 Å^3
• 极化表面积: 98.66 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: 2
• Log P: -1.31
• LOG S: -1.53
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 4