2-tert-butyl-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase编号: 653736
• 分子式: C20H31N5
• 平均质量: 341.49364
• 单一同位素质量: 341.25794602
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1NCc1n(ccn1)CC)(C)C
• Canonical SMILES: CCn1ccnc1CNC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C20H31N5/c1-7-25-9-8-21-17(25)13-22-15-10-20(5,6)11-16-14(15)12-23-18(24-16)19(2,3)4/h8-9,12,15,22H,7,10-11,13H2,1-6H3
• InChIKey: BVBARKDBWRRHMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: 2-tert-butyl-N-[(1-ethylimidazol-2-yl)methyl]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-amine
• 别名: 2-tert-butyl-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-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): 2.1329126
• LogD (pH = 7.4): 3.5167923
• Log P: 3.7078068
• 摩尔折射率: 101.6185 cm^3
• 极化性: 39.447807 Å^3
• 极化表面积: 55.63 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: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.39
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4