2-[(furan-2-ylmethyl)(pyridin-2-ylmethyl)amino]-N-(pyrazin-2-yl)acetamide

• ChemBase编号: 668314
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: C(=O)(Nc1nccnc1)CN(Cc1occc1)Cc1ncccc1
• Canonical SMILES: O=C(Nc1nccnc1)CN(Cc1ccco1)Cc1ccccn1
• InChI: InChI=1S/C17H17N5O2/c23-17(21-16-10-18-7-8-20-16)13-22(12-15-5-3-9-24-15)11-14-4-1-2-6-19-14/h1-10H,11-13H2,(H,20,21,23)
• InChIKey: XYKFVWYRJZVJHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(furan-2-ylmethyl)(pyridin-2-ylmethyl)amino]-N-(pyrazin-2-yl)acetamide
• IUPAC传统名: 2-[(furan-2-ylmethyl)(pyridin-2-ylmethyl)amino]-N-(pyrazin-2-yl)acetamide
• 别名: 2-[(2-furylmethyl)(pyridin-2-ylmethyl)amino]-N-pyrazin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 11.334344
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5307168
• LogD (pH = 7.4): 0.6330374
• Log P: 0.6345597
• 摩尔折射率: 89.2867 cm^3
• 极化性: 33.789955 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.08
• LOG S: -1.18
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7