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

• ChemBase编号: 482082
• 分子式: C14H18N8S
• 平均质量: 330.41132
• 单一同位素质量: 330.13751362
• SMILES: c12c(N3CCC(NCc4c(nns4)C)CC3)ncnc1[nH]cn2
• Canonical SMILES: Cc1nnsc1CNC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C14H18N8S/c1-9-11(23-21-20-9)6-15-10-2-4-22(5-3-10)14-12-13(17-7-16-12)18-8-19-14/h7-8,10,15H,2-6H2,1H3,(H,16,17,18,19)
• InChIKey: JDNHIYLUIAFDNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.85311
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.1594696
• LogD (pH = 7.4): -0.3368178
• Log P: 0.49194705
• 摩尔折射率: 89.7701 cm^3
• 极化性: 33.50616 Å^3
• 极化表面积: 95.51 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 2
• Log P: 1.68
• LOG S: -2.03
• 极化表面积: 95.51 Å^2