4-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 422865
• 分子式: C17H16F3N5OS
• 平均质量: 395.4020496
• 单一同位素质量: 395.10276582
• SMILES: c12c(ncn(c1=O)CCc1nc(C(F)(F)F)cc(n1)C)sc1c2CCNC1
• Canonical SMILES: Cc1nc(CCn2cnc3c(c2=O)c2CCNCc2s3)nc(c1)C(F)(F)F
• InChI: InChI=1S/C17H16F3N5OS/c1-9-6-12(17(18,19)20)24-13(23-9)3-5-25-8-22-15-14(16(25)26)10-2-4-21-7-11(10)27-15/h6,8,21H,2-5,7H2,1H3
• InChIKey: QHSUWHKRGZGVAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{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(7),5-trien-3-one
• IUPAC传统名: 4-{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(7),5-trien-3-one
• 别名: 3-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.44592255
• LogD (pH = 7.4): 1.3066891
• Log P: 2.1933565
• 摩尔折射率: 96.0837 cm^3
• 极化性: 34.423405 Å^3
• 极化表面积: 70.48 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: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.81
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3