N-[(1-phenylcyclopentyl)methyl]-9H-purin-6-amine

• ChemBase编号: 639415
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: c12c([nH]cn1)ncnc2NCC1(c2ccccc2)CCCC1
• Canonical SMILES: c1ccc(cc1)C1(CCCC1)CNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C17H19N5/c1-2-6-13(7-3-1)17(8-4-5-9-17)10-18-15-14-16(20-11-19-14)22-12-21-15/h1-3,6-7,11-12H,4-5,8-10H2,(H2,18,19,20,21,22)
• InChIKey: QPXHFBGQZNNWKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-phenylcyclopentyl)methyl]-9H-purin-6-amine
• IUPAC传统名: N-[(1-phenylcyclopentyl)methyl]-9H-purin-6-amine
• 别名: N-[(1-phenylcyclopentyl)methyl]-9H-purin-6-amine

理论计算性质

JChem

• Acid pKa: 9.871293
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8120968
• LogD (pH = 7.4): 2.946628
• Log P: 2.9522107
• 摩尔折射率: 87.7298 cm^3
• 极化性: 33.18028 Å^3
• 极化表面积: 66.49 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: 3
• 质子供体: 2
• Log P: 4.33
• LOG S: -5.04
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4