4-[(5-ethyl-2-methylpyrimidin-4-yl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 658655
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: N1(C(=O)CC(Nc2nc(ncc2CC)C)C1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCc1cnc(nc1NC1CC(=O)N(C1)Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C22H24N4O/c1-3-16-12-23-15(2)24-22(16)25-19-11-21(27)26(14-19)13-18-9-6-8-17-7-4-5-10-20(17)18/h4-10,12,19H,3,11,13-14H2,1-2H3,(H,23,24,25)
• InChIKey: NMYMVESZWYVEEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-ethyl-2-methylpyrimidin-4-yl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[(5-ethyl-2-methylpyrimidin-4-yl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• 别名: 4-[(5-ethyl-2-methylpyrimidin-4-yl)amino]-1-(1-naphthylmethyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 19.130081
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.94763
• LogD (pH = 7.4): 3.6423655
• Log P: 3.665873
• 摩尔折射率: 108.6598 cm^3
• 极化性: 41.85137 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.91
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5