N-[(5-methylpyrazin-2-yl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 462413
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: C(=O)(C(N1CCOCC1)c1cnccc1)NCc1ncc(nc1)C
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCc1cnc(cn1)C
• InChI: InChI=1S/C17H21N5O2/c1-13-9-20-15(11-19-13)12-21-17(23)16(14-3-2-4-18-10-14)22-5-7-24-8-6-22/h2-4,9-11,16H,5-8,12H2,1H3,(H,21,23)
• InChIKey: RMVRGMHPGAMHRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-[(5-methyl-2-pyrazinyl)methyl]-2-(4-morpholinyl)-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.887689
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9814856
• LogD (pH = 7.4): -0.9138182
• Log P: -0.9128869
• 摩尔折射率: 88.4352 cm^3
• 极化性: 34.590164 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.25
• LOG S: -0.53
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5