N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 403503
• 分子式: C15H21N7O
• 平均质量: 315.37354
• 单一同位素质量: 315.18075833
• SMILES: c1(nc2c(C(NC(=O)CCn3ncnc3)CCC2)cn1)N(C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)N(C)C)CCn1cncn1
• InChI: InChI=1S/C15H21N7O/c1-21(2)15-17-8-11-12(4-3-5-13(11)20-15)19-14(23)6-7-22-10-16-9-18-22/h8-10,12H,3-7H2,1-2H3,(H,19,23)
• InChIKey: NPWXALLRUYATTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-[2-(dimethylamino)-5,6,7,8-tetrahydro-5-quinazolinyl]-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.747969
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.28940222
• LogD (pH = 7.4): 0.2967231
• Log P: 0.29681724
• 摩尔折射率: 99.0479 cm^3
• 极化性: 32.21518 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.37
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 4