6-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-9H-purin-2-amine

• ChemBase编号: 789858
• 分子式: C15H18N8O
• 平均质量: 326.35642
• 单一同位素质量: 326.16035724
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: Nc1nc(N2CCCC(C2)C(=O)c2nccn2C)c2c(n1)[nH]cn2
• InChI: InChI=1S/C15H18N8O/c1-22-6-4-17-14(22)11(24)9-3-2-5-23(7-9)13-10-12(19-8-18-10)20-15(16)21-13/h4,6,8-9H,2-3,5,7H2,1H3,(H3,16,18,19,20,21)
• InChIKey: CXDJUATZOALNNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-9H-purin-2-amine
• IUPAC传统名: 6-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-9H-purin-2-amine
• 别名: [1-(2-amino-9H-purin-6-yl)-3-piperidinyl](1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 9.598937
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.70499253
• LogD (pH = 7.4): 0.71870106
• Log P: 0.72182524
• 摩尔折射率: 90.3476 cm^3
• 极化性: 33.068554 Å^3
• 极化表面积: 118.61 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: 5
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.15
• 极化表面积: 118.61 Å^2
• 可自由旋转的化学键: 3