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

• ChemBase编号: 748705
• 分子式: C21H30N4
• 平均质量: 338.4897
• 单一同位素质量: 338.24704698
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1NCc1nc(ccc1)C)(C)C
• Canonical SMILES: Cc1cccc(n1)CNC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C21H30N4/c1-14-8-7-9-15(24-14)12-22-17-10-21(5,6)11-18-16(17)13-23-19(25-18)20(2,3)4/h7-9,13,17,22H,10-12H2,1-6H3
• InChIKey: NGZQXAWKHBLUSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-7,7-dimethyl-N-[(6-methylpyridin-2-yl)methyl]-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: 2-tert-butyl-7,7-dimethyl-N-[(6-methylpyridin-2-yl)methyl]-6,8-dihydro-5H-quinazolin-5-amine
• 别名: 2-tert-butyl-7,7-dimethyl-N-[(6-methyl-2-pyridinyl)methyl]-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): 2.140725
• LogD (pH = 7.4): 3.8153238
• Log P: 4.2380476
• 摩尔折射率: 101.6038 cm^3
• 极化性: 39.9133 Å^3
• 极化表面积: 50.7 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: 3.05
• LOG S: -5.05
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4