1-{4-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-4-oxobutyl}pyrrolidin-2-one

• ChemBase编号: 702640
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(C(=O)CCCN2C(=O)CCC2)CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cc(O)nc(n1)C)CCCN1CCCC1=O
• InChI: InChI=1S/C18H26N4O3/c1-13-19-15(11-16(23)20-13)14-5-2-10-22(12-14)18(25)7-4-9-21-8-3-6-17(21)24/h11,14H,2-10,12H2,1H3,(H,19,20,23)
• InChIKey: UAKXMUNSQLWSJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-4-oxobutyl}pyrrolidin-2-one
• IUPAC传统名: 1-{4-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-4-oxobutyl}pyrrolidin-2-one
• 别名: 1-{4-[3-(6-hydroxy-2-methyl-4-pyrimidinyl)-1-piperidinyl]-4-oxobutyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 11.99715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8351362
• LogD (pH = 7.4): 0.83513683
• Log P: 0.8351477
• 摩尔折射率: 94.126 cm^3
• 极化性: 35.852158 Å^3
• 极化表面积: 86.63 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: 1
• Log P: -0.86
• LOG S: -2.3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 5