N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1-(9H-purin-6-yl)piperidin-4-amine

• ChemBase编号: 351998
• 分子式: C14H20N10S
• 平均质量: 360.4406
• 单一同位素质量: 360.15931169
• SMILES: c1(n(nnn1)C)SCCNC1CCN(c2c3c([nH]cn3)ncn2)CC1
• Canonical SMILES: Cn1nnnc1SCCNC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C14H20N10S/c1-23-14(20-21-22-23)25-7-4-15-10-2-5-24(6-3-10)13-11-12(17-8-16-11)18-9-19-13/h8-10,15H,2-7H2,1H3,(H,16,17,18,19)
• InChIKey: VRPQTUYSTJUEMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1-(9H-purin-6-yl)piperidin-4-amine
• IUPAC传统名: N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1-(9H-purin-6-yl)piperidin-4-amine
• 别名: N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-1-(9H-purin-6-yl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 9.279478
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.987363
• LogD (pH = 7.4): -1.7190341
• Log P: -0.14754489
• 摩尔折射率: 110.4849 cm^3
• 极化性: 36.570366 Å^3
• 极化表面积: 113.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.04
• LOG S: -1.71
• 极化表面积: 113.33 Å^2
• 可自由旋转的化学键: 6