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

• ChemBase编号: 753288
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(nc2c(C(NCc3cc(ccc3)C)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: Cc1cccc(c1)CNC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C22H30N4O/c1-16-5-4-6-17(11-16)14-23-19-12-22(2,3)13-20-18(19)15-24-21(25-20)26-7-9-27-10-8-26/h4-6,11,15,19,23H,7-10,12-14H2,1-3H3
• InChIKey: YKRFLCIUBKWBPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,7-dimethyl-N-[(3-methylphenyl)methyl]-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: 7,7-dimethyl-N-[(3-methylphenyl)methyl]-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-amine
• 别名: 7,7-dimethyl-N-(3-methylbenzyl)-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): 0.88058597
• LogD (pH = 7.4): 2.4240253
• Log P: 3.8640833
• 摩尔折射率: 109.8549 cm^3
• 极化性: 41.975754 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: 3.29
• LOG S: -4.74
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4