6-{4-[4-(cyclohexylmethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-9H-purine

• ChemBase编号: 567625
• 分子式: C19H26N8
• 平均质量: 366.46334
• 单一同位素质量: 366.22804287
• SMILES: n1n(cc(n1)CC1CCCCC1)C1CCN(c2c3c([nH]cn3)ncn2)CC1
• Canonical SMILES: C1CCC(CC1)Cc1nnn(c1)C1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C19H26N8/c1-2-4-14(5-3-1)10-15-11-27(25-24-15)16-6-8-26(9-7-16)19-17-18(21-12-20-17)22-13-23-19/h11-14,16H,1-10H2,(H,20,21,22,23)
• InChIKey: SIVICLJSIHEHTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[4-(cyclohexylmethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-9H-purine
• IUPAC传统名: 6-{4-[4-(cyclohexylmethyl)-1,2,3-triazol-1-yl]piperidin-1-yl}-9H-purine
• 别名: 6-{4-[4-(cyclohexylmethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-9H-purine

理论计算性质

JChem

• Acid pKa: 9.840472
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.584378
• LogD (pH = 7.4): 2.6914701
• Log P: 2.6962976
• 摩尔折射率: 115.4777 cm^3
• 极化性: 39.355946 Å^3
• 极化表面积: 88.41 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: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.43
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 4