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

• ChemBase编号: 659922
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N1(C(=O)Cc2ccncc2)C(CC(=O)NCc2ncc(nc2)C)COCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)Cc1ccncc1)NCc1cnc(cn1)C
• InChI: InChI=1S/C19H23N5O3/c1-14-10-22-16(11-21-14)12-23-18(25)9-17-13-27-7-6-24(17)19(26)8-15-2-4-20-5-3-15/h2-5,10-11,17H,6-9,12-13H2,1H3,(H,23,25)
• InChIKey: MYDWYLOLCVHMED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.746763
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6046412
• LogD (pH = 7.4): -1.4929869
• Log P: -1.4913024
• 摩尔折射率: 97.44 cm^3
• 极化性: 37.984974 Å^3
• 极化表面积: 97.31 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: 6
• 质子供体: 1
• Log P: -1.42
• LOG S: -0.69
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 6