1-[(2-{[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl}phenyl)methyl]pyrrolidin-2-one

• ChemBase编号: 555676
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n1c(c(cnc1C)CC)NCc1c(CN2C(=O)CCC2)cccc1
• Canonical SMILES: CCc1cnc(nc1NCc1ccccc1CN1CCCC1=O)C
• InChI: InChI=1S/C19H24N4O/c1-3-15-11-20-14(2)22-19(15)21-12-16-7-4-5-8-17(16)13-23-10-6-9-18(23)24/h4-5,7-8,11H,3,6,9-10,12-13H2,1-2H3,(H,20,21,22)
• InChIKey: SPJJCKSCZNLSBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-{[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl}phenyl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(2-{[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl}phenyl)methyl]pyrrolidin-2-one
• 别名: 1-(2-{[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl}benzyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 19.654007
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0891573
• LogD (pH = 7.4): 2.785995
• Log P: 2.8097057
• 摩尔折射率: 97.818 cm^3
• 极化性: 36.16018 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.55
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6