1-[(2-{[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]methyl}phenyl)methyl]pyrrolidin-2-one

• ChemBase编号: 704072
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1c(c(c(nc1N)CC)C)NCc1c(CN2C(=O)CCC2)cccc1
• Canonical SMILES: CCc1nc(N)nc(c1C)NCc1ccccc1CN1CCCC1=O
• InChI: InChI=1S/C19H25N5O/c1-3-16-13(2)18(23-19(20)22-16)21-11-14-7-4-5-8-15(14)12-24-10-6-9-17(24)25/h4-5,7-8H,3,6,9-12H2,1-2H3,(H3,20,21,22,23)
• InChIKey: YVLKLCCMLZWMKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-{[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]methyl}phenyl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(2-{[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]methyl}phenyl)methyl]pyrrolidin-2-one
• 别名: 1-(2-{[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]methyl}benzyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 17.80086
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.68030316
• LogD (pH = 7.4): 1.9653088
• Log P: 2.4319258
• 摩尔折射率: 102.4574 cm^3
• 极化性: 37.298737 Å^3
• 极化表面积: 84.14 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: 2
• Log P: 2.78
• LOG S: -3.48
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6