1-({2-[({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)methyl]phenyl}methyl)pyrrolidin-2-one

• ChemBase编号: 701096
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: N1(C(=O)CCC1)Cc1c(CNCc2cnc(nc2)c2cc(ccc2)C)cccc1
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNCc1ccccc1CN1CCCC1=O
• InChI: InChI=1S/C24H26N4O/c1-18-6-4-9-20(12-18)24-26-14-19(15-27-24)13-25-16-21-7-2-3-8-22(21)17-28-11-5-10-23(28)29/h2-4,6-9,12,14-15,25H,5,10-11,13,16-17H2,1H3
• InChIKey: QNYIVQOZPNTGES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-[({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)methyl]phenyl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({2-[({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)methyl]phenyl}methyl)pyrrolidin-2-one
• 别名: 1-{2-[({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)methyl]benzyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0617286
• LogD (pH = 7.4): 2.8158152
• Log P: 3.5738432
• 摩尔折射率: 126.7444 cm^3
• 极化性: 45.09377 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.44
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7