N-[(2,3-difluorophenyl)methyl]-7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase编号: 777479
• 分子式: C21H26F2N4O
• 平均质量: 388.4541464
• 单一同位素质量: 388.20746791
• SMILES: c1(nc2c(C(NCc3c(c(F)ccc3)F)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: Fc1cccc(c1F)CNC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C21H26F2N4O/c1-21(2)10-17(24-12-14-4-3-5-16(22)19(14)23)15-13-25-20(26-18(15)11-21)27-6-8-28-9-7-27/h3-5,13,17,24H,6-12H2,1-2H3
• InChIKey: ZFALIGSUQHSCMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluorophenyl)methyl]-7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: N-[(2,3-difluorophenyl)methyl]-7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-amine
• 别名: N-(2,3-difluorobenzyl)-7,7-dimethyl-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): 1.2379026
• LogD (pH = 7.4): 2.9686427
• Log P: 3.6360657
• 摩尔折射率: 105.2465 cm^3
• 极化性: 39.555546 Å^3
• 极化表面积: 50.28 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: 1
• Log P: 3.0
• LOG S: -5.46
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4