2-methyl-6-(piperidin-4-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]pyrimidin-4-amine

• ChemBase编号: 528402
• 分子式: C14H21N7S
• 平均质量: 319.42844
• 单一同位素质量: 319.15791471
• SMILES: n1[nH]c(cn1)SCCNc1nc(nc(c1)C1CCNCC1)C
• Canonical SMILES: Cc1nc(NCCSc2cnn[nH]2)cc(n1)C1CCNCC1
• InChI: InChI=1S/C14H21N7S/c1-10-18-12(11-2-4-15-5-3-11)8-13(19-10)16-6-7-22-14-9-17-21-20-14/h8-9,11,15H,2-7H2,1H3,(H,16,18,19)(H,17,20,21)
• InChIKey: BVEBJINARRNLSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(piperidin-4-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-6-(piperidin-4-yl)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]pyrimidin-4-amine
• 别名: 2-methyl-6-piperidin-4-yl-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 7.563554
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.4440863
• LogD (pH = 7.4): -1.1706553
• Log P: -0.788047
• 摩尔折射率: 91.2259 cm^3
• 极化性: 33.64737 Å^3
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.45
• LOG S: -1.76
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 6