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

• ChemBase编号: 731675
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: N1(C(=O)CCC1)Cc1c(CNc2ncnc(c2)OC)cccc1
• Canonical SMILES: COc1ncnc(c1)NCc1ccccc1CN1CCCC1=O
• InChI: InChI=1S/C17H20N4O2/c1-23-16-9-15(19-12-20-16)18-10-13-5-2-3-6-14(13)11-21-8-4-7-17(21)22/h2-3,5-6,9,12H,4,7-8,10-11H2,1H3,(H,18,19,20)
• InChIKey: NJUSBOMVMUXVDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.068594
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5865414
• LogD (pH = 7.4): 1.6723111
• Log P: 1.6735246
• 摩尔折射率: 90.3281 cm^3
• 极化性: 33.31635 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.97
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6