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

• ChemBase编号: 345279
• 分子式: C15H18N8
• 平均质量: 310.35702
• 单一同位素质量: 310.16544262
• SMILES: n1n(cc(n1)C1CC1)C1CCN(c2c3c([nH]cn3)ncn2)CC1
• Canonical SMILES: c1nc(N2CCC(CC2)n2nnc(c2)C2CC2)c2c(n1)[nH]cn2
• InChI: InChI=1S/C15H18N8/c1-2-10(1)12-7-23(21-20-12)11-3-5-22(6-4-11)15-13-14(17-8-16-13)18-9-19-15/h7-11H,1-6H2,(H,16,17,18,19)
• InChIKey: ZXPHRPQADNPTPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-9H-purine
• IUPAC传统名: 6-[4-(4-cyclopropyl-1,2,3-triazol-1-yl)piperidin-1-yl]-9H-purine
• 别名: 6-[4-(4-cyclopropyl-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): 1.0620711
• LogD (pH = 7.4): 1.1691628
• Log P: 1.1739901
• 摩尔折射率: 97.0996 cm^3
• 极化性: 32.007416 Å^3
• 极化表面积: 88.41 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: 1
• Log P: 0.79
• LOG S: -2.14
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 3