11-[(prop-2-en-1-yl)amino]-4-{[3-(trifluoromethyl)phenyl]methyl}-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 656252
• 分子式: C21H20F3N3OS
• 平均质量: 419.4632096
• 单一同位素质量: 419.12791794
• SMILES: c12c(ncn(c1=O)Cc1cc(C(F)(F)F)ccc1)sc1c2CCC(C1)NCC=C
• Canonical SMILES: C=CCNC1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H20F3N3OS/c1-2-8-25-15-6-7-16-17(10-15)29-19-18(16)20(28)27(12-26-19)11-13-4-3-5-14(9-13)21(22,23)24/h2-5,9,12,15,25H,1,6-8,10-11H2
• InChIKey: DVYWDYRMPIRCDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[(prop-2-en-1-yl)amino]-4-{[3-(trifluoromethyl)phenyl]methyl}-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 11-(prop-2-en-1-ylamino)-4-{[3-(trifluoromethyl)phenyl]methyl}-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-(allylamino)-3-[3-(trifluoromethyl)benzyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6316895
• LogD (pH = 7.4): 2.9304066
• Log P: 4.752101
• 摩尔折射率: 109.2891 cm^3
• 极化性: 39.44066 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.41
• LOG S: -5.66
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5