N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 589475
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(nc2c(C(NC(=O)CN3C(=O)CCCC3)CCC2)cn1)N(C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)N(C)C)CN1CCCCC1=O
• InChI: InChI=1S/C17H25N5O2/c1-21(2)17-18-10-12-13(6-5-7-14(12)20-17)19-15(23)11-22-9-4-3-8-16(22)24/h10,13H,3-9,11H2,1-2H3,(H,19,23)
• InChIKey: OBJFAEBFTGCRJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.635054
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42668173
• LogD (pH = 7.4): 0.4337624
• Log P: 0.4338537
• 摩尔折射率: 91.9686 cm^3
• 极化性: 34.53011 Å^3
• 极化表面积: 78.43 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: 0.95
• LOG S: -3.09
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3