N-methyl-2-{4-[2-(pyrimidin-2-yl)acetyl]morpholin-3-yl}-N-(thian-4-yl)acetamide

• ChemBase编号: 862968
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: C(=O)(N1C(CC(=O)N(C2CCSCC2)C)COCC1)Cc1ncccn1
• Canonical SMILES: CN(C(=O)CC1COCCN1C(=O)Cc1ncccn1)C1CCSCC1
• InChI: InChI=1S/C18H26N4O3S/c1-21(14-3-9-26-10-4-14)17(23)11-15-13-25-8-7-22(15)18(24)12-16-19-5-2-6-20-16/h2,5-6,14-15H,3-4,7-13H2,1H3
• InChIKey: IAZNNMTVIMMHFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{4-[2-(pyrimidin-2-yl)acetyl]morpholin-3-yl}-N-(thian-4-yl)acetamide
• IUPAC传统名: N-methyl-2-{4-[2-(pyrimidin-2-yl)acetyl]morpholin-3-yl}-N-(thian-4-yl)acetamide
• 别名: N-methyl-2-[4-(2-pyrimidinylacetyl)-3-morpholinyl]-N-(tetrahydro-2H-thiopyran-4-yl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.039027072
• LogD (pH = 7.4): 0.039035723
• Log P: 0.039035834
• 摩尔折射率: 100.9038 cm^3
• 极化性: 39.075912 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: -0.13
• LOG S: -3.16
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5