N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-9H-purin-6-amine

• ChemBase编号: 764845
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c12c([nH]cn1)ncnc2NCC1(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C18H21N5O/c1-24-14-6-4-13(5-7-14)18(8-2-3-9-18)10-19-16-15-17(21-11-20-15)23-12-22-16/h4-7,11-12H,2-3,8-10H2,1H3,(H2,19,20,21,22,23)
• InChIKey: YADPUJBYDJOSAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-9H-purin-6-amine
• IUPAC传统名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-9H-purin-6-amine
• 别名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-9H-purin-6-amine

理论计算性质

JChem

• Acid pKa: 9.871293
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6544256
• LogD (pH = 7.4): 2.7889569
• Log P: 2.7945395
• 摩尔折射率: 94.193 cm^3
• 极化性: 35.69038 Å^3
• 极化表面积: 75.72 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: 4
• 质子供体: 2
• Log P: 4.25
• LOG S: -5.19
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 5