N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-7-methanesulfonyl-N,4-dimethylquinazolin-2-amine

• ChemBase编号: 560240
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N(Cc1cn(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1)CN(c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)C
• InChI: InChI=1S/C17H21N5O2S/c1-5-22-11-13(9-18-22)10-21(3)17-19-12(2)15-7-6-14(25(4,23)24)8-16(15)20-17/h6-9,11H,5,10H2,1-4H3
• InChIKey: NUEZSUZGUCMMSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-7-methanesulfonyl-N,4-dimethylquinazolin-2-amine
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-7-methanesulfonyl-N,4-dimethylquinazolin-2-amine
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N,4-dimethyl-7-(methylsulfonyl)quinazolin-2-amine

理论计算性质

JChem

• Acid pKa: 19.672235
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6924998
• LogD (pH = 7.4): 1.6927096
• Log P: 1.6927123
• 摩尔折射率: 110.0348 cm^3
• 极化性: 38.61833 Å^3
• 极化表面积: 80.98 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: 0.61
• LOG S: -2.34
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 5