2-{[6-(propan-2-yl)pyrimidin-4-yl]amino}-1-(thiophen-2-yl)ethan-1-ol

• ChemBase编号: 464054
• 分子式: C13H17N3OS
• 平均质量: 263.35858
• 单一同位素质量: 263.10923318
• SMILES: c1c(ncnc1C(C)C)NCC(c1sccc1)O
• Canonical SMILES: CC(c1ncnc(c1)NCC(c1cccs1)O)C
• InChI: InChI=1S/C13H17N3OS/c1-9(2)10-6-13(16-8-15-10)14-7-11(17)12-4-3-5-18-12/h3-6,8-9,11,17H,7H2,1-2H3,(H,14,15,16)
• InChIKey: MGGDTJPYOFJGBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[6-(propan-2-yl)pyrimidin-4-yl]amino}-1-(thiophen-2-yl)ethan-1-ol
• IUPAC传统名: 2-[(6-isopropylpyrimidin-4-yl)amino]-1-(thiophen-2-yl)ethanol
• 别名: 2-[(6-isopropylpyrimidin-4-yl)amino]-1-(2-thienyl)ethanol

理论计算性质

JChem

• Acid pKa: 13.681987
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0845656
• LogD (pH = 7.4): 2.490085
• Log P: 2.498883
• 摩尔折射率: 74.4875 cm^3
• 极化性: 27.676935 Å^3
• 极化表面积: 58.04 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: 3
• 质子供体: 2
• Log P: 2.53
• LOG S: -3.28
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5