N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-2-(1-methylpiperidin-4-yl)acetamide

• ChemBase编号: 610911
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1NC(=O)CC1CCN(CC1)C)(C)C
• Canonical SMILES: CN1CCC(CC1)CC(=O)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C22H36N4O/c1-21(2,3)20-23-14-16-17(12-22(4,5)13-18(16)25-20)24-19(27)11-15-7-9-26(6)10-8-15/h14-15,17H,7-13H2,1-6H3,(H,24,27)
• InChIKey: CRUJUXDNAKTYBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-2-(1-methylpiperidin-4-yl)acetamide
• IUPAC传统名: N-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)-2-(1-methylpiperidin-4-yl)acetamide
• 别名: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl)-2-(1-methyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.5234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36363173
• LogD (pH = 7.4): 2.0920815
• Log P: 3.4872751
• 摩尔折射率: 110.0494 cm^3
• 极化性: 42.80587 Å^3
• 极化表面积: 58.12 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: 3.01
• LOG S: -4.88
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4