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

• ChemBase编号: 543152
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1(C(=O)CCC1)Cc1c(CNc2ncnc(c2)COC)cccc1
• Canonical SMILES: COCc1ncnc(c1)NCc1ccccc1CN1CCCC1=O
• InChI: InChI=1S/C18H22N4O2/c1-24-12-16-9-17(21-13-20-16)19-10-14-5-2-3-6-15(14)11-22-8-4-7-18(22)23/h2-3,5-6,9,13H,4,7-8,10-12H2,1H3,(H,19,20,21)
• InChIKey: QBNZCKMTHUICFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -1.9

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 18.527456
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1788402
• LogD (pH = 7.4): 1.1937928
• Log P: 1.1939869
• 摩尔折射率: 94.5963 cm^3
• 极化性: 35.164043 Å^3
• 极化表面积: 67.35 Å^2