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

• ChemBase编号: 481071
• 分子式: C22H33N5
• 平均质量: 367.53092
• 单一同位素质量: 367.27359608
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1NCc1nc(c(nc1C)C)C)(C)C
• Canonical SMILES: Cc1nc(C)c(nc1CNC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C)C
• InChI: InChI=1S/C22H33N5/c1-13-14(2)26-19(15(3)25-13)12-23-17-9-22(7,8)10-18-16(17)11-24-20(27-18)21(4,5)6/h11,17,23H,9-10,12H2,1-8H3
• InChIKey: LNRSXUSGKZHTLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-7,7-dimethyl-N-[(trimethylpyrazin-2-yl)methyl]-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: 2-tert-butyl-7,7-dimethyl-N-[(trimethylpyrazin-2-yl)methyl]-6,8-dihydro-5H-quinazolin-5-amine
• 别名: 2-tert-butyl-7,7-dimethyl-N-[(3,5,6-trimethyl-2-pyrazinyl)methyl]-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): 1.4809927
• LogD (pH = 7.4): 3.0868309
• Log P: 3.4057362
• 摩尔折射率: 108.6299 cm^3
• 极化性: 42.535583 Å^3
• 极化表面积: 63.59 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: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -5.44
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 4