1-[4-({[5-(2-methylphenyl)-1,2,4-triazin-3-yl]amino}methyl)phenyl]pyrrolidin-2-one

• ChemBase编号: 342418
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: N1(C(=O)CCC1)c1ccc(CNc2nc(c3c(C)cccc3)cnn2)cc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)CNc1nncc(n1)c1ccccc1C
• InChI: InChI=1S/C21H21N5O/c1-15-5-2-3-6-18(15)19-14-23-25-21(24-19)22-13-16-8-10-17(11-9-16)26-12-4-7-20(26)27/h2-3,5-6,8-11,14H,4,7,12-13H2,1H3,(H,22,24,25)
• InChIKey: ZRRDKQUDZIFLNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[5-(2-methylphenyl)-1,2,4-triazin-3-yl]amino}methyl)phenyl]pyrrolidin-2-one
• IUPAC传统名: 1-[4-({[5-(2-methylphenyl)-1,2,4-triazin-3-yl]amino}methyl)phenyl]pyrrolidin-2-one
• 别名: 1-[4-({[5-(2-methylphenyl)-1,2,4-triazin-3-yl]amino}methyl)phenyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 12.8932295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8211596
• LogD (pH = 7.4): 2.8212764
• Log P: 2.8212793
• 摩尔折射率: 108.0176 cm^3
• 极化性: 40.790237 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.54
• LOG S: -5.36
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5