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

• ChemBase编号: 469619
• 分子式: C15H20N8S2
• 平均质量: 376.5029
• 单一同位素质量: 376.12523468
• SMILES: c12c(N3CCC(CC3)NCCSc3sc(nn3)C)ncnc1[nH]cn2
• Canonical SMILES: Cc1nnc(s1)SCCNC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C15H20N8S2/c1-10-21-22-15(25-10)24-7-4-16-11-2-5-23(6-3-11)14-12-13(18-8-17-12)19-9-20-14/h8-9,11,16H,2-7H2,1H3,(H,17,18,19,20)
• InChIKey: WTZLZQZSQGSNFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.964814
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.4580655
• LogD (pH = 7.4): -1.1459949
• Log P: 0.38253874
• 摩尔折射率: 102.7802 cm^3
• 极化性: 38.412735 Å^3
• 极化表面积: 95.51 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: 6
• 质子供体: 2
• Log P: 2.18
• LOG S: -2.8
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 6