1-(9H-purin-6-yl)-N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}piperidin-4-amine

• ChemBase编号: 754525
• 分子式: C17H19N11
• 平均质量: 377.40646
• 单一同位素质量: 377.18248966
• SMILES: c1(nc([nH]n1)CNC1CCN(c2c3c([nH]cn3)ncn2)CC1)c1nccnc1
• Canonical SMILES: c1ncc(nc1)c1n[nH]c(n1)CNC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C17H19N11/c1-5-28(17-14-16(22-9-21-14)23-10-24-17)6-2-11(1)20-8-13-25-15(27-26-13)12-7-18-3-4-19-12/h3-4,7,9-11,20H,1-2,5-6,8H2,(H,25,26,27)(H,21,22,23,24)
• InChIKey: VAYQTQBFOIBMGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(9H-purin-6-yl)-N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}piperidin-4-amine
• IUPAC传统名: 1-(9H-purin-6-yl)-N-{[5-(pyrazin-2-yl)-2H-1,2,4-triazol-3-yl]methyl}piperidin-4-amine
• 别名: 1-(9H-purin-6-yl)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 8.416799
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -2.6129732
• LogD (pH = 7.4): -0.81487346
• Log P: -0.56823534
• 摩尔折射率: 114.0103 cm^3
• 极化性: 39.22373 Å^3
• 极化表面积: 137.08 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: 8
• 质子供体: 3
• Log P: 0.67
• LOG S: -1.52
• 极化表面积: 137.08 Å^2
• 可自由旋转的化学键: 5