4-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]-6-(thiophen-2-ylsulfanyl)pyrimidin-2-amine

• ChemBase编号: 440097
• 分子式: C16H19N7S2
• 平均质量: 373.49896
• 单一同位素质量: 373.11433564
• SMILES: n1c(N2CCN(Cc3ncc[nH]3)CC2)cc(nc1N)Sc1sccc1
• Canonical SMILES: Nc1nc(cc(n1)Sc1cccs1)N1CCN(CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C16H19N7S2/c17-16-20-13(10-14(21-16)25-15-2-1-9-24-15)23-7-5-22(6-8-23)11-12-18-3-4-19-12/h1-4,9-10H,5-8,11H2,(H,18,19)(H2,17,20,21)
• InChIKey: LEXQPEGPXRUSIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]-6-(thiophen-2-ylsulfanyl)pyrimidin-2-amine
• IUPAC传统名: 4-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]-6-(thiophen-2-ylsulfanyl)pyrimidin-2-amine
• 别名: 4-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]-6-(2-thienylthio)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.61839
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3167566
• LogD (pH = 7.4): 2.792818
• Log P: 2.858031
• 摩尔折射率: 104.3186 cm^3
• 极化性: 38.55971 Å^3
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.05
• LOG S: -2.67
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 5