6-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-9H-purin-2-amine

• ChemBase编号: 582423
• 分子式: C18H24N8
• 平均质量: 352.43676
• 单一同位素质量: 352.21239281
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CC(c2n(ccn2)CC2CCC2)CCC1
• Canonical SMILES: Nc1nc(N2CCCC(C2)c2nccn2CC2CCC2)c2c(n1)[nH]cn2
• InChI: InChI=1S/C18H24N8/c19-18-23-15-14(21-11-22-15)17(24-18)25-7-2-5-13(10-25)16-20-6-8-26(16)9-12-3-1-4-12/h6,8,11-13H,1-5,7,9-10H2,(H3,19,21,22,23,24)
• InChIKey: MMDDIKKHKTUKFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-9H-purin-2-amine
• IUPAC传统名: 6-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-9H-purin-2-amine
• 别名: 6-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-9H-purin-2-amine

理论计算性质

JChem

• Acid pKa: 9.885741
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1984446
• LogD (pH = 7.4): 1.8819575
• Log P: 2.1348436
• 摩尔折射率: 101.4513 cm^3
• 极化性: 37.687305 Å^3
• 极化表面积: 101.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.78
• 极化表面积: 101.54 Å^2
• 可自由旋转的化学键: 4