N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-2-(1H-1,2,4-triazol-1-yl)acetamide

• ChemBase编号: 715631
• 分子式: C14H19N7O
• 平均质量: 301.34696
• 单一同位素质量: 301.16510826
• SMILES: c1(nc2c(C(NC(=O)Cn3ncnc3)CCC2)cn1)N(C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)N(C)C)Cn1cncn1
• InChI: InChI=1S/C14H19N7O/c1-20(2)14-16-6-10-11(4-3-5-12(10)19-14)18-13(22)7-21-9-15-8-17-21/h6,8-9,11H,3-5,7H2,1-2H3,(H,18,22)
• InChIKey: FFPXVUCTVBOFFW-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-(1H-1,2,4-triazol-1-yl)acetamide
• IUPAC传统名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-2-(1,2,4-triazol-1-yl)acetamide
• 别名: N-[2-(dimethylamino)-5,6,7,8-tetrahydro-5-quinazolinyl]-2-(1H-1,2,4-triazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.998349
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.052427895
• LogD (pH = 7.4): 0.059709877
• Log P: 0.0598045
• 摩尔折射率: 94.3485 cm^3
• 极化性: 30.383043 Å^3
• 极化表面积: 88.83 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: 6
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.03
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 3