7,7-dimethyl-N-{[4-(methylsulfanyl)phenyl]methyl}-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase编号: 840108
• 分子式: C22H30N4OS
• 平均质量: 398.5648
• 单一同位素质量: 398.2140326
• SMILES: c1(nc2c(C(NCc3ccc(SC)cc3)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: CSc1ccc(cc1)CNC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C22H30N4OS/c1-22(2)12-19(23-14-16-4-6-17(28-3)7-5-16)18-15-24-21(25-20(18)13-22)26-8-10-27-11-9-26/h4-7,15,19,23H,8-14H2,1-3H3
• InChIKey: LBJVGLGPQUBFEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,7-dimethyl-N-{[4-(methylsulfanyl)phenyl]methyl}-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: 7,7-dimethyl-N-{[4-(methylsulfanyl)phenyl]methyl}-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-amine
• 别名: 7,7-dimethyl-N-[4-(methylthio)benzyl]-2-(4-morpholinyl)-5,6,7,8-tetrahydro-5-quinazolinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0435405
• LogD (pH = 7.4): 2.63429
• Log P: 3.978879
• 摩尔折射率: 117.5726 cm^3
• 极化性: 45.092308 Å^3
• 极化表面积: 50.28 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: 4
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.97
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4