1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-methyl-N-[1-(thiophen-2-yl)ethyl]azepan-4-amine

• ChemBase编号: 432756
• 分子式: C23H30N4O2S2
• 平均质量: 458.6399
• 单一同位素质量: 458.18101822
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(N(C(c2sccc2)C)C)CCC1
• Canonical SMILES: CC(N(C1CCCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)C)c1cccs1
• InChI: InChI=1S/C23H30N4O2S2/c1-16-20-10-9-19(31(4,28)29)15-21(20)25-23(24-16)27-12-5-7-18(11-13-27)26(3)17(2)22-8-6-14-30-22/h6,8-10,14-15,17-18H,5,7,11-13H2,1-4H3
• InChIKey: SURHZIITSJHBLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-methyl-N-[1-(thiophen-2-yl)ethyl]azepan-4-amine
• IUPAC传统名: 1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-methyl-N-[1-(thiophen-2-yl)ethyl]azepan-4-amine
• 别名: N-methyl-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-N-[1-(2-thienyl)ethyl]-4-azepanamine

理论计算性质

JChem

• Acid pKa: 19.672232
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.3404629
• LogD (pH = 7.4): 1.3872747
• Log P: 3.7816694
• 摩尔折射率: 127.7872 cm^3
• 极化性: 50.547165 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: 3.67
• LOG S: -3.75
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4