N-[(5-methylpyrazin-2-yl)methyl]-2-{4-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]morpholin-3-yl}acetamide

• ChemBase编号: 778193
• 分子式: C16H22N8O3
• 平均质量: 374.39768
• 单一同位素质量: 374.1814866
• SMILES: n1nn(cn1)CCC(=O)N1C(CC(=O)NCc2ncc(nc2)C)COCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)CCn1cnnn1)NCc1cnc(cn1)C
• InChI: InChI=1S/C16H22N8O3/c1-12-7-18-13(8-17-12)9-19-15(25)6-14-10-27-5-4-24(14)16(26)2-3-23-11-20-21-22-23/h7-8,11,14H,2-6,9-10H2,1H3,(H,19,25)
• InChIKey: XZHPBDSBLCVWFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-2-{4-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]morpholin-3-yl}acetamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-2-{4-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]morpholin-3-yl}acetamide
• 别名: N-[(5-methyl-2-pyrazinyl)methyl]-2-{4-[3-(1H-tetrazol-1-yl)propanoyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.624051
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.8169317
• LogD (pH = 7.4): -2.8169167
• Log P: -2.8169162
• 摩尔折射率: 106.5499 cm^3
• 极化性: 35.91489 Å^3
• 极化表面积: 128.02 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: 8
• 质子供体: 1
• Log P: -2.14
• LOG S: -1.41
• 极化表面积: 128.02 Å^2
• 可自由旋转的化学键: 7