3-{[6-(propan-2-yl)pyrimidin-4-yl]amino}-2-(thiophen-3-ylmethyl)propan-1-ol

• ChemBase编号: 714276
• 分子式: C15H21N3OS
• 平均质量: 291.41174
• 单一同位素质量: 291.14053331
• SMILES: c1c(ncnc1C(C)C)NCC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cc1cscc1)CNc1ncnc(c1)C(C)C
• InChI: InChI=1S/C15H21N3OS/c1-11(2)14-6-15(18-10-17-14)16-7-13(8-19)5-12-3-4-20-9-12/h3-4,6,9-11,13,19H,5,7-8H2,1-2H3,(H,16,17,18)
• InChIKey: UNJCDEXGAVZCCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[6-(propan-2-yl)pyrimidin-4-yl]amino}-2-(thiophen-3-ylmethyl)propan-1-ol
• IUPAC传统名: 3-[(6-isopropylpyrimidin-4-yl)amino]-2-(thiophen-3-ylmethyl)propan-1-ol
• 别名: 3-[(6-isopropylpyrimidin-4-yl)amino]-2-(3-thienylmethyl)propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.420018
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2716217
• LogD (pH = 7.4): 2.6905913
• Log P: 2.6998594
• 摩尔折射率: 84.3984 cm^3
• 极化性: 31.271173 Å^3
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.52
• LOG S: -3.48
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 7