1-{4-[(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)amino]piperidin-1-yl}ethan-1-one

• ChemBase编号: 728343
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1NC1CCN(C(=O)C)CC1)(C)C
• Canonical SMILES: CC(=O)N1CCC(CC1)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C21H34N4O/c1-14(26)25-9-7-15(8-10-25)23-17-11-21(5,6)12-18-16(17)13-22-19(24-18)20(2,3)4/h13,15,17,23H,7-12H2,1-6H3
• InChIKey: PINSOASFYPQQIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)amino]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)amino]piperidin-1-yl}ethanone
• 别名: N-(1-acetyl-4-piperidinyl)-2-tert-butyl-7,7-dimethyl-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): -0.5266194
• LogD (pH = 7.4): 0.734848
• Log P: 2.7333755
• 摩尔折射率: 104.8011 cm^3
• 极化性: 40.96307 Å^3
• 极化表面积: 58.12 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: 1.55
• LOG S: -3.41
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3