2-(diethylamino)-N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]acetamide

• ChemBase编号: 532685
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: c1(nc2c(C(NC(=O)CN(CC)CC)CCC2)cn1)N(C)C
• Canonical SMILES: CCN(CC(=O)NC1CCCc2c1cnc(n2)N(C)C)CC
• InChI: InChI=1S/C16H27N5O/c1-5-21(6-2)11-15(22)18-13-8-7-9-14-12(13)10-17-16(19-14)20(3)4/h10,13H,5-9,11H2,1-4H3,(H,18,22)
• InChIKey: FBKJNVCTEWKMNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(diethylamino)-N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]acetamide
• IUPAC传统名: 2-(diethylamino)-N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]acetamide
• 别名: N~1~-[2-(dimethylamino)-5,6,7,8-tetrahydro-5-quinazolinyl]-N~2~,N~2~-diethylglycinamide

理论计算性质

JChem

• Acid pKa: 13.879448
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2679969
• LogD (pH = 7.4): 0.5075478
• Log P: 1.2490036
• 摩尔折射率: 89.6983 cm^3
• 极化性: 33.702103 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 1.71
• LOG S: -2.96
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2