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

• ChemBase编号: 834076
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N(CCN1C(C)CCCC1)C
• Canonical SMILES: CC1CCCCN1CCN(c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)C
• InChI: InChI=1S/C19H28N4O2S/c1-14-7-5-6-10-23(14)12-11-22(3)19-20-15(2)17-9-8-16(26(4,24)25)13-18(17)21-19/h8-9,13-14H,5-7,10-12H2,1-4H3
• InChIKey: IOWPSRCOURLRMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methanesulfonyl-N,4-dimethyl-N-[2-(2-methylpiperidin-1-yl)ethyl]quinazolin-2-amine
• IUPAC传统名: 7-methanesulfonyl-N,4-dimethyl-N-[2-(2-methylpiperidin-1-yl)ethyl]quinazolin-2-amine
• 别名: N,4-dimethyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-7-(methylsulfonyl)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): 0.35630736
• LogD (pH = 7.4): 2.0398152
• Log P: 2.4691567
• 摩尔折射率: 106.3501 cm^3
• 极化性: 42.305355 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: 2.26
• LOG S: -2.87
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5