N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase编号: 646831
• 分子式: C13H9F3N6S
• 平均质量: 338.3109696
• 单一同位素质量: 338.05614998
• SMILES: c1(nc(cs1)CNc1nc(C(F)(F)F)ccn1)c1nccnc1
• Canonical SMILES: FC(c1ccnc(n1)NCc1csc(n1)c1cnccn1)(F)F
• InChI: InChI=1S/C13H9F3N6S/c14-13(15,16)10-1-2-19-12(22-10)20-5-8-7-23-11(21-8)9-6-17-3-4-18-9/h1-4,6-7H,5H2,(H,19,20,22)
• InChIKey: KOVCRLFSTPNDNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC传统名: N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-4-(trifluoromethyl)pyrimidin-2-amine
• 别名: N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.671724
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9043323
• LogD (pH = 7.4): 1.9050032
• Log P: 1.9050119
• 摩尔折射率: 88.1784 cm^3
• 极化性: 28.64849 Å^3
• 极化表面积: 76.48 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: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -2.96
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 5