N-methyl-2-[4-(pyrazine-2-carbonyl)morpholin-3-yl]-N-[3-(1H-pyrazol-1-yl)propyl]acetamide

• ChemBase编号: 317022
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: N1(C(=O)c2nccnc2)C(CC(=O)N(CCCn2nccc2)C)COCC1
• Canonical SMILES: O=C(N(CCCn1cccn1)C)CC1COCCN1C(=O)c1cnccn1
• InChI: InChI=1S/C18H24N6O3/c1-22(7-3-9-23-8-2-4-21-23)17(25)12-15-14-27-11-10-24(15)18(26)16-13-19-5-6-20-16/h2,4-6,8,13,15H,3,7,9-12,14H2,1H3
• InChIKey: FEPQKTWIJDWEEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[4-(pyrazine-2-carbonyl)morpholin-3-yl]-N-[3-(1H-pyrazol-1-yl)propyl]acetamide
• IUPAC传统名: N-methyl-2-[4-(pyrazine-2-carbonyl)morpholin-3-yl]-N-[3-(pyrazol-1-yl)propyl]acetamide
• 别名: N-methyl-2-[4-(2-pyrazinylcarbonyl)-3-morpholinyl]-N-[3-(1H-pyrazol-1-yl)propyl]acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.29218
• LogD (pH = 7.4): -1.2920451
• Log P: -1.2920434
• 摩尔折射率: 109.2461 cm^3
• 极化性: 37.442627 Å^3
• 极化表面积: 93.45 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: 6
• 质子供体: 0
• Log P: -1.96
• LOG S: -1.55
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 7