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

• ChemBase编号: 589145
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c1(nc2c(C(NC(=O)c3c(n4ncnc4)cccc3)CCC2)cn1)N(C)C
• Canonical SMILES: O=C(c1ccccc1n1cncn1)NC1CCCc2c1cnc(n2)N(C)C
• InChI: InChI=1S/C19H21N7O/c1-25(2)19-21-10-14-15(7-5-8-16(14)24-19)23-18(27)13-6-3-4-9-17(13)26-12-20-11-22-26/h3-4,6,9-12,15H,5,7-8H2,1-2H3,(H,23,27)
• InChIKey: AGIXBPSBGLZRQW-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)benzamide
• IUPAC传统名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-2-(1,2,4-triazol-1-yl)benzamide
• 别名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-2-(1H-1,2,4-triazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.055487
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8900954
• LogD (pH = 7.4): 1.8972703
• Log P: 1.8973626
• 摩尔折射率: 104.9784 cm^3
• 极化性: 38.548595 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: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.23
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 4