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

• ChemBase编号: 614787
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1NCc1c(c(OC)ccc1)OC)(C)C
• Canonical SMILES: COc1c(CNC2CC(C)(C)Cc3c2cnc(n3)C(C)(C)C)cccc1OC
• InChI: InChI=1S/C23H33N3O2/c1-22(2,3)21-25-14-16-17(11-23(4,5)12-18(16)26-21)24-13-15-9-8-10-19(27-6)20(15)28-7/h8-10,14,17,24H,11-13H2,1-7H3
• InChIKey: BRMSJEYTOKKXSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-N-[(2,3-dimethoxyphenyl)methyl]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: 2-tert-butyl-N-[(2,3-dimethoxyphenyl)methyl]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-amine
• 别名: 2-tert-butyl-N-(2,3-dimethoxybenzyl)-7,7-dimethyl-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): 2.1809804
• LogD (pH = 7.4): 3.93588
• Log P: 4.719808
• 摩尔折射率: 112.6178 cm^3
• 极化性: 44.067024 Å^3
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.14
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 4