1-ethyl-4-{[(7-methanesulfonyl-4-methylquinazolin-2-yl)(methyl)amino]methyl}pyrrolidin-2-one

• ChemBase编号: 700939
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N(CC1CN(C(=O)C1)CC)C
• Canonical SMILES: CCN1CC(CC1=O)CN(c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)C
• InChI: InChI=1S/C18H24N4O3S/c1-5-22-11-13(8-17(22)23)10-21(3)18-19-12(2)15-7-6-14(26(4,24)25)9-16(15)20-18/h6-7,9,13H,5,8,10-11H2,1-4H3
• InChIKey: MHCHAAMRWBZKHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[(7-methanesulfonyl-4-methylquinazolin-2-yl)(methyl)amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-{[(7-methanesulfonyl-4-methylquinazolin-2-yl)(methyl)amino]methyl}pyrrolidin-2-one
• 别名: 1-ethyl-4-({methyl[4-methyl-7-(methylsulfonyl)quinazolin-2-yl]amino}methyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 19.672226
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.67272127
• LogD (pH = 7.4): 0.67287195
• Log P: 0.67287385
• 摩尔折射率: 101.7136 cm^3
• 极化性: 40.15233 Å^3
• 极化表面积: 83.47 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: 5
• 质子供体: 0
• Log P: 0.28
• LOG S: -3.49
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 5