4-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase编号: 532987
• 分子式: C15H20N8O
• 平均质量: 328.3723
• 单一同位素质量: 328.1760073
• SMILES: c1(nc(nc2c1CCCC2)N)N1CCN(C(=O)c2nc[nH]n2)CC1
• Canonical SMILES: Nc1nc(N2CCN(CC2)C(=O)c2n[nH]cn2)c2c(n1)CCCC2
• InChI: InChI=1S/C15H20N8O/c16-15-19-11-4-2-1-3-10(11)13(20-15)22-5-7-23(8-6-22)14(24)12-17-9-18-21-12/h9H,1-8H2,(H2,16,19,20)(H,17,18,21)
• InChIKey: KSTLHQAAYWCSHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC传统名: 4-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
• 别名: 4-[4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-amine

理论计算性质

JChem

• Acid pKa: 8.303137
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.48281384
• LogD (pH = 7.4): 0.76318806
• Log P: 0.85833085
• 摩尔折射率: 92.6834 cm^3
• 极化性: 32.39201 Å^3
• 极化表面积: 116.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.31
• LOG S: -3.06
• 极化表面积: 116.92 Å^2
• 可自由旋转的化学键: 2