4-[1-(3-methylphenyl)-1H-pyrazol-4-yl]-N-[2-(1,3-thiazol-2-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 846618
• 分子式: C19H18N6S
• 平均质量: 362.45142
• 单一同位素质量: 362.13136561
• SMILES: c1(cn(nc1)c1cc(ccc1)C)c1nc(ncc1)NCCc1nccs1
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)c1ccnc(n1)NCCc1nccs1
• InChI: InChI=1S/C19H18N6S/c1-14-3-2-4-16(11-14)25-13-15(12-23-25)17-5-7-21-19(24-17)22-8-6-18-20-9-10-26-18/h2-5,7,9-13H,6,8H2,1H3,(H,21,22,24)
• InChIKey: CRFLWGACBCHOIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-methylphenyl)-1H-pyrazol-4-yl]-N-[2-(1,3-thiazol-2-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-[1-(3-methylphenyl)pyrazol-4-yl]-N-[2-(1,3-thiazol-2-yl)ethyl]pyrimidin-2-amine
• 别名: 4-[1-(3-methylphenyl)-1H-pyrazol-4-yl]-N-[2-(1,3-thiazol-2-yl)ethyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.427801
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.521984
• LogD (pH = 7.4): 3.5269961
• Log P: 3.5270603
• 摩尔折射率: 104.8766 cm^3
• 极化性: 40.452015 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.79
• LOG S: -5.08
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6