N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase编号: 490539
• 分子式: C13H14F3N3OS
• 平均质量: 317.3299696
• 单一同位素质量: 317.08096774
• SMILES: C(c1nc(ncc1)NCCCSCc1occc1)(F)(F)F
• Canonical SMILES: FC(c1ccnc(n1)NCCCSCc1ccco1)(F)F
• InChI: InChI=1S/C13H14F3N3OS/c14-13(15,16)11-4-6-18-12(19-11)17-5-2-8-21-9-10-3-1-7-20-10/h1,3-4,6-7H,2,5,8-9H2,(H,17,18,19)
• InChIKey: PXCWYNGAENRWDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC传统名: N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-4-(trifluoromethyl)pyrimidin-2-amine
• 别名: N-{3-[(2-furylmethyl)thio]propyl}-4-(trifluoromethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.431404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.997484
• LogD (pH = 7.4): 2.998259
• Log P: 2.998269
• 摩尔折射率: 77.5078 cm^3
• 极化性: 27.755632 Å^3
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.53
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 8