2-(morpholin-4-yl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-2-(pyridin-3-yl)acetamide

• ChemBase编号: 597621
• 分子式: C19H20N6O2S
• 平均质量: 396.4661
• 单一同位素质量: 396.13684491
• SMILES: c1(nc(cs1)CNC(=O)C(N1CCOCC1)c1cnccc1)c1nccnc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C19H20N6O2S/c26-18(17(14-2-1-3-20-10-14)25-6-8-27-9-7-25)23-11-15-13-28-19(24-15)16-12-21-4-5-22-16/h1-5,10,12-13,17H,6-9,11H2,(H,23,26)
• InChIKey: COEZMXMBPTZSEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-2-(pyridin-3-yl)acetamide
• IUPAC传统名: 2-(morpholin-4-yl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-2-(pyridin-3-yl)acetamide
• 别名: 2-(4-morpholinyl)-N-{[2-(2-pyrazinyl)-1,3-thiazol-4-yl]methyl}-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.771824
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.03740163
• LogD (pH = 7.4): 0.02431239
• Log P: 0.025156261
• 摩尔折射率: 113.7817 cm^3
• 极化性: 40.910683 Å^3
• 极化表面积: 93.13 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: 7
• 质子供体: 1
• Log P: 0.14
• LOG S: -2.22
• 极化表面积: 93.13 Å^2
• 可自由旋转的化学键: 6