2-methyl-4-(piperidin-3-yl)-6-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]pyrimidine

• ChemBase编号: 521581
• 分子式: C17H24N8O
• 平均质量: 356.42546
• 单一同位素质量: 356.20730743
• SMILES: c1(C(=O)N2CCN(c3nc(nc(c3)C3CNCCC3)C)CC2)nc[nH]n1
• Canonical SMILES: Cc1nc(cc(n1)C1CCCNC1)N1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C17H24N8O/c1-12-21-14(13-3-2-4-18-10-13)9-15(22-12)24-5-7-25(8-6-24)17(26)16-19-11-20-23-16/h9,11,13,18H,2-8,10H2,1H3,(H,19,20,23)
• InChIKey: DDWVMECOZMYEGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.212056
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.4548917
• LogD (pH = 7.4): -1.2675569
• Log P: -0.5164095
• 摩尔折射率: 100.4721 cm^3
• 极化性: 36.422882 Å^3
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.5
• LOG S: -1.83
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 3