5-butyl-4-methyl-6-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]pyrimidin-2-amine

• ChemBase编号: 682190
• 分子式: C16H24N8O
• 平均质量: 344.41476
• 单一同位素质量: 344.20730743
• SMILES: c1(nc(nc(c1CCCC)C)N)N1CCN(C(=O)c2nc[nH]n2)CC1
• Canonical SMILES: CCCCc1c(C)nc(nc1N1CCN(CC1)C(=O)c1n[nH]cn1)N
• InChI: InChI=1S/C16H24N8O/c1-3-4-5-12-11(2)20-16(17)21-14(12)23-6-8-24(9-7-23)15(25)13-18-10-19-22-13/h10H,3-9H2,1-2H3,(H2,17,20,21)(H,18,19,22)
• InChIKey: BQHKSBOYOYPIPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.344366
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.10177158
• LogD (pH = 7.4): 1.3001204
• Log P: 1.4603121
• 摩尔折射率: 99.0607 cm^3
• 极化性: 34.93523 Å^3
• 极化表面积: 116.92 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: 5
• 质子供体: 2
• Log P: 0.52
• LOG S: -2.38
• 极化表面积: 116.92 Å^2
• 可自由旋转的化学键: 5