2-tert-butyl-N-[(3-methoxyphenyl)methyl]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase编号: 556348
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1NCc1cc(OC)ccc1)(C)C
• Canonical SMILES: COc1cccc(c1)CNC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C22H31N3O/c1-21(2,3)20-24-14-17-18(11-22(4,5)12-19(17)25-20)23-13-15-8-7-9-16(10-15)26-6/h7-10,14,18,23H,11-13H2,1-6H3
• InChIKey: QCZWZOAOGPHHJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-N-[(3-methoxyphenyl)methyl]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: 2-tert-butyl-N-[(3-methoxyphenyl)methyl]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-amine
• 别名: 2-tert-butyl-N-(3-methoxybenzyl)-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0005908
• LogD (pH = 7.4): 3.6894546
• Log P: 4.915892
• 摩尔折射率: 106.1546 cm^3
• 极化性: 41.562885 Å^3
• 极化表面积: 47.04 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: 3.97
• LOG S: -4.75
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 4