N-(thiophen-3-ylmethyl)-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase编号: 495939
• 分子式: C10H8F3N3S
• 平均质量: 259.2508296
• 单一同位素质量: 259.03910293
• SMILES: C(c1nc(ncc1)NCc1cscc1)(F)(F)F
• Canonical SMILES: FC(c1ccnc(n1)NCc1cscc1)(F)F
• InChI: InChI=1S/C10H8F3N3S/c11-10(12,13)8-1-3-14-9(16-8)15-5-7-2-4-17-6-7/h1-4,6H,5H2,(H,14,15,16)
• InChIKey: DDGUMWQKWDWZLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(thiophen-3-ylmethyl)-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC传统名: N-(thiophen-3-ylmethyl)-4-(trifluoromethyl)pyrimidin-2-amine
• 别名: N-(3-thienylmethyl)-4-(trifluoromethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.2803335
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9692097
• LogD (pH = 7.4): 2.9699047
• Log P: 2.9699135
• 摩尔折射率: 60.1822 cm^3
• 极化性: 21.048101 Å^3
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.33
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 4