N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

• ChemBase编号: 780746
• 分子式: C16H14F3N5S
• 平均质量: 365.3760696
• 单一同位素质量: 365.09220113
• SMILES: c12c(c3c(s1)CNCC3)c(ncn2)NCc1cnc(C(F)(F)F)cc1
• Canonical SMILES: FC(c1ccc(cn1)CNc1ncnc2c1c1CCNCc1s2)(F)F
• InChI: InChI=1S/C16H14F3N5S/c17-16(18,19)12-2-1-9(5-21-12)6-22-14-13-10-3-4-20-7-11(10)25-15(13)24-8-23-14/h1-2,5,8,20H,3-4,6-7H2,(H,22,23,24)
• InChIKey: QMRJGECAUIJGSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine
• IUPAC传统名: N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine
• 别名: N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.617441
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.15270875
• LogD (pH = 7.4): 1.3531345
• Log P: 2.8616343
• 摩尔折射率: 90.9214 cm^3
• 极化性: 33.080044 Å^3
• 极化表面积: 62.73 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: 4
• 质子供体: 2
• Log P: 2.15
• LOG S: -2.69
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 3