1-(1-methyl-1H-pyrrol-2-yl)-2-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]ethane-1,2-dione

• ChemBase编号: 653960
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: C(=O)(C(=O)N1CCC(c2ncncc2C)CC1)c1n(ccc1)C
• Canonical SMILES: O=C(C(=O)c1cccn1C)N1CCC(CC1)c1ncncc1C
• InChI: InChI=1S/C17H20N4O2/c1-12-10-18-11-19-15(12)13-5-8-21(9-6-13)17(23)16(22)14-4-3-7-20(14)2/h3-4,7,10-11,13H,5-6,8-9H2,1-2H3
• InChIKey: DTVVUZUKMHCGEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrrol-2-yl)-2-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]ethane-1,2-dione
• IUPAC传统名: 1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
• 别名: 2-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3454176
• LogD (pH = 7.4): 1.3454413
• Log P: 1.3454417
• 摩尔折射率: 87.4975 cm^3
• 极化性: 32.805054 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.56
• LOG S: -2.31
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3