7-methanesulfonyl-N,4-dimethyl-N-[2-(pyrrolidin-1-yl)ethyl]quinazolin-2-amine

• ChemBase编号: 679712
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N(CCN1CCCC1)C
• Canonical SMILES: CN(c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)CCN1CCCC1
• InChI: InChI=1S/C17H24N4O2S/c1-13-15-7-6-14(24(3,22)23)12-16(15)19-17(18-13)20(2)10-11-21-8-4-5-9-21/h6-7,12H,4-5,8-11H2,1-3H3
• InChIKey: XXKZQHZFPUAQJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methanesulfonyl-N,4-dimethyl-N-[2-(pyrrolidin-1-yl)ethyl]quinazolin-2-amine
• IUPAC传统名: 7-methanesulfonyl-N,4-dimethyl-N-[2-(pyrrolidin-1-yl)ethyl]quinazolin-2-amine
• 别名: N,4-dimethyl-7-(methylsulfonyl)-N-(2-pyrrolidin-1-ylethyl)quinazolin-2-amine

理论计算性质

JChem

• Acid pKa: 19.672228
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.36810172
• LogD (pH = 7.4): 1.262768
• Log P: 1.6080132
• 摩尔折射率: 97.3303 cm^3
• 极化性: 38.62035 Å^3
• 极化表面积: 66.4 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: 1.2
• LOG S: -1.76
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5