2-{[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]amino}-N-(pyrazin-2-yl)acetamide

• ChemBase编号: 582674
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: N1(C(c2ncccc2)CNCC(=O)Nc2nccnc2)CCOCC1
• Canonical SMILES: O=C(Nc1nccnc1)CNCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C17H22N6O2/c24-17(22-16-12-18-5-6-21-16)13-19-11-15(14-3-1-2-4-20-14)23-7-9-25-10-8-23/h1-6,12,15,19H,7-11,13H2,(H,21,22,24)
• InChIKey: XFFGOZVCJBLIKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]amino}-N-(pyrazin-2-yl)acetamide
• IUPAC传统名: 2-{[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]amino}-N-(pyrazin-2-yl)acetamide
• 别名: 2-[(2-morpholin-4-yl-2-pyridin-2-ylethyl)amino]-N-pyrazin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 11.338093
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.793431
• LogD (pH = 7.4): -1.0791374
• Log P: -0.5211077
• 摩尔折射率: 93.8274 cm^3
• 极化性: 36.191414 Å^3
• 极化表面积: 92.27 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: 7
• 质子供体: 2
• Log P: -0.32
• LOG S: -1.44
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 7