N4-[1-(4-methanesulfonylphenyl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase编号: 355295
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(nc(nc2c1CCCC2)N)NC(c1ccc(S(=O)(=O)C)cc1)C
• Canonical SMILES: Nc1nc(NC(c2ccc(cc2)S(=O)(=O)C)C)c2c(n1)CCCC2
• InChI: InChI=1S/C17H22N4O2S/c1-11(12-7-9-13(10-8-12)24(2,22)23)19-16-14-5-3-4-6-15(14)20-17(18)21-16/h7-11H,3-6H2,1-2H3,(H3,18,19,20,21)
• InChIKey: VZJNQPIHZCBLBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[1-(4-methanesulfonylphenyl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• IUPAC传统名: N4-[1-(4-methanesulfonylphenyl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• 别名: N~4~-{1-[4-(methylsulfonyl)phenyl]ethyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.688786
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.56342727
• LogD (pH = 7.4): 1.8746254
• Log P: 2.274358
• 摩尔折射率: 97.9694 cm^3
• 极化性: 36.55767 Å^3
• 极化表面积: 97.97 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: 2
• Log P: 2.5
• LOG S: -3.32
• 极化表面积: 97.97 Å^2
• 可自由旋转的化学键: 4