N-{2-[benzyl(methyl)amino]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl}-2-acetamidoacetamide

• ChemBase编号: 419836
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c1(nc2c(C(NC(=O)CNC(=O)C)CC(C2)(C)C)cn1)N(Cc1ccccc1)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnc(n2)N(Cc1ccccc1)C)CNC(=O)C
• InChI: InChI=1S/C22H29N5O2/c1-15(28)23-13-20(29)25-18-10-22(2,3)11-19-17(18)12-24-21(26-19)27(4)14-16-8-6-5-7-9-16/h5-9,12,18H,10-11,13-14H2,1-4H3,(H,23,28)(H,25,29)
• InChIKey: QRFWUHHAOKRYME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[benzyl(methyl)amino]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl}-2-acetamidoacetamide
• IUPAC传统名: N-{2-[benzyl(methyl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl}-2-acetamidoacetamide
• 别名: N~2~-acetyl-N~1~-{2-[benzyl(methyl)amino]-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl}glycinamide

理论计算性质

JChem

• Acid pKa: 12.569807
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8450134
• LogD (pH = 7.4): 1.8500777
• Log P: 1.8501453
• 摩尔折射率: 113.2119 cm^3
• 极化性: 42.97755 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.47
• LOG S: -4.46
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6