1-(2-{1-[(4,6-dimethylpyrimidin-2-yl)methyl]piperidin-2-yl}ethyl)pyrrolidin-2-one

• ChemBase编号: 862454
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: c1(nc(cc(n1)C)C)CN1C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: Cc1nc(nc(c1)C)CN1CCCCC1CCN1CCCC1=O
• InChI: InChI=1S/C18H28N4O/c1-14-12-15(2)20-17(19-14)13-22-9-4-3-6-16(22)8-11-21-10-5-7-18(21)23/h12,16H,3-11,13H2,1-2H3
• InChIKey: GVNIKGGCQUSZBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[(4,6-dimethylpyrimidin-2-yl)methyl]piperidin-2-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{1-[(4,6-dimethylpyrimidin-2-yl)methyl]piperidin-2-yl}ethyl)pyrrolidin-2-one
• 别名: 1-(2-{1-[(4,6-dimethyl-2-pyrimidinyl)methyl]-2-piperidinyl}ethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.041623227
• LogD (pH = 7.4): 1.190915
• Log P: 1.2706152
• 摩尔折射率: 91.8219 cm^3
• 极化性: 35.43933 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.0
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5