2-tert-butyl-7,7-dimethyl-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase编号: 497871
• 分子式: C20H28N4
• 平均质量: 324.46312
• 单一同位素质量: 324.23139692
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1NCc1cnccc1)(C)C
• Canonical SMILES: CC1(C)CC(NCc2cccnc2)c2c(C1)nc(nc2)C(C)(C)C
• InChI: InChI=1S/C20H28N4/c1-19(2,3)18-23-13-15-16(9-20(4,5)10-17(15)24-18)22-12-14-7-6-8-21-11-14/h6-8,11,13,16,22H,9-10,12H2,1-5H3
• InChIKey: WSBJSRZKDSGFFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-7,7-dimethyl-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: 2-tert-butyl-7,7-dimethyl-N-(pyridin-3-ylmethyl)-6,8-dihydro-5H-quinazolin-5-amine
• 别名: 2-tert-butyl-7,7-dimethyl-N-(3-pyridinylmethyl)-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): 1.1351956
• LogD (pH = 7.4): 2.8771164
• Log P: 3.8782094
• 摩尔折射率: 97.5345 cm^3
• 极化性: 38.145554 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: 2.55
• LOG S: -4.2
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4