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

• ChemBase编号: 495498
• 分子式: C17H17F3N6S
• 平均质量: 394.4172896
• 单一同位素质量: 394.11875023
• SMILES: c12c(c3c(s1)CNCC3)c(ncn2)NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CCNc2ncnc3c2c2CCNCc2s3)nc(c1)C(F)(F)F
• InChI: InChI=1S/C17H17F3N6S/c1-9-6-12(17(18,19)20)26-13(25-9)3-5-22-15-14-10-2-4-21-7-11(10)27-16(14)24-8-23-15/h6,8,21H,2-5,7H2,1H3,(H,22,23,24)
• InChIKey: FEAUWQVFBWZKAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-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-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine
• 别名: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-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: 19.025702
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.07755908
• LogD (pH = 7.4): 1.4970076
• Log P: 3.007862
• 摩尔折射率: 98.5442 cm^3
• 极化性: 35.753914 Å^3
• 极化表面积: 75.62 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: 2
• Log P: 2.26
• LOG S: -3.0
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 4