7-methanesulfonyl-N,4-dimethyl-N-[(2-methylphenyl)methyl]quinazolin-2-amine

• ChemBase编号: 858627
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N(Cc1c(C)cccc1)C
• Canonical SMILES: CN(c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)Cc1ccccc1C
• InChI: InChI=1S/C19H21N3O2S/c1-13-7-5-6-8-15(13)12-22(3)19-20-14(2)17-10-9-16(25(4,23)24)11-18(17)21-19/h5-11H,12H2,1-4H3
• InChIKey: QIUPVPDQYKTTQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methanesulfonyl-N,4-dimethyl-N-[(2-methylphenyl)methyl]quinazolin-2-amine
• IUPAC传统名: 7-methanesulfonyl-N,4-dimethyl-N-[(2-methylphenyl)methyl]quinazolin-2-amine
• 别名: N,4-dimethyl-N-(2-methylbenzyl)-7-(methylsulfonyl)quinazolin-2-amine

理论计算性质

JChem

• Acid pKa: 19.672235
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.421328
• LogD (pH = 7.4): 3.421464
• Log P: 3.4214656
• 摩尔折射率: 101.424 cm^3
• 极化性: 39.97833 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.0
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 4