2-tert-butyl-7,7-dimethyl-N-(oxan-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase编号: 629291
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1NC1CCOCC1)(C)C
• Canonical SMILES: CC1(C)CC(NC2CCOCC2)c2c(C1)nc(nc2)C(C)(C)C
• InChI: InChI=1S/C19H31N3O/c1-18(2,3)17-20-12-14-15(21-13-6-8-23-9-7-13)10-19(4,5)11-16(14)22-17/h12-13,15,21H,6-11H2,1-5H3
• InChIKey: HKSIBOTYROJKKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-7,7-dimethyl-N-(oxan-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: 2-tert-butyl-7,7-dimethyl-N-(oxan-4-yl)-6,8-dihydro-5H-quinazolin-5-amine
• 别名: 2-tert-butyl-7,7-dimethyl-N-(tetrahydro-2H-pyran-4-yl)-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): 0.03272709
• LogD (pH = 7.4): 1.2682053
• Log P: 3.3003652
• 摩尔折射率: 93.5543 cm^3
• 极化性: 36.766304 Å^3
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.58
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 3