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

• ChemBase编号: 517508
• 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)NCc1nc(sc1)C
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)c1ccnc(n1)NCc1csc(n1)C
• InChI: InChI=1S/C19H18N6S/c1-13-4-3-5-17(8-13)25-11-15(9-22-25)18-6-7-20-19(24-18)21-10-16-12-26-14(2)23-16/h3-9,11-12H,10H2,1-2H3,(H,20,21,24)
• InChIKey: DSAKQKUTQRXPGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.850073
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4184132
• LogD (pH = 7.4): 3.4213796
• Log P: 3.4214177
• 摩尔折射率: 104.7687 cm^3
• 极化性: 40.449207 Å^3
• 极化表面积: 68.52 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: 1
• Log P: 3.65
• LOG S: -4.96
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5