N-ethyl-4-methyl-5-[4-(9H-purin-6-yl)piperazine-1-carbonyl]-1,3-thiazol-2-amine

• ChemBase编号: 492270
• 分子式: C16H20N8OS
• 平均质量: 372.448
• 单一同位素质量: 372.1480783
• SMILES: c1(C(=O)N2CCN(c3c4c([nH]cn4)ncn3)CC2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCN(CC1)c1ncnc2c1nc[nH]2)C
• InChI: InChI=1S/C16H20N8OS/c1-3-17-16-22-10(2)12(26-16)15(25)24-6-4-23(5-7-24)14-11-13(19-8-18-11)20-9-21-14/h8-9H,3-7H2,1-2H3,(H,17,22)(H,18,19,20,21)
• InChIKey: NDVZMMBFFPWNCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-methyl-5-[4-(9H-purin-6-yl)piperazine-1-carbonyl]-1,3-thiazol-2-amine
• IUPAC传统名: N-ethyl-4-methyl-5-[4-(9H-purin-6-yl)piperazine-1-carbonyl]-1,3-thiazol-2-amine
• 别名: N-ethyl-4-methyl-5-{[4-(9H-purin-6-yl)piperazin-1-yl]carbonyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 9.839064
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.6618753
• LogD (pH = 7.4): 0.76585853
• Log P: 0.77058387
• 摩尔折射率: 101.319 cm^3
• 极化性: 36.853508 Å^3
• 极化表面积: 102.93 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: 2
• Log P: 0.08
• LOG S: -3.29
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 4