2-tert-butyl-7,7-dimethyl-N-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase编号: 839266
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1NCc1cc2c(cc1C)OCO2)(C)C
• Canonical SMILES: Cc1cc2OCOc2cc1CNC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C23H31N3O2/c1-14-7-19-20(28-13-27-19)8-15(14)11-24-17-9-23(5,6)10-18-16(17)12-25-21(26-18)22(2,3)4/h7-8,12,17,24H,9-11,13H2,1-6H3
• InChIKey: GMAQRFGVNXVNRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-7,7-dimethyl-N-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: 2-tert-butyl-7,7-dimethyl-N-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-6,8-dihydro-5H-quinazolin-5-amine
• 别名: 2-tert-butyl-7,7-dimethyl-N-[(6-methyl-1,3-benzodioxol-5-yl)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): 2.393991
• LogD (pH = 7.4): 4.087349
• Log P: 5.298882
• 摩尔折射率: 110.4995 cm^3
• 极化性: 43.253616 Å^3
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.07
• LOG S: -4.64
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 4