4-(3-methoxypropyl)-11-{[(3,4,5-trifluorophenyl)methyl]amino}-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 326200
• 分子式: C21H22F3N3O2S
• 平均质量: 437.4784896
• 单一同位素质量: 437.13848262
• SMILES: c12c(ncn(c2=O)CCCOC)sc2c1CCC(C2)NCc1cc(c(c(c1)F)F)F
• Canonical SMILES: COCCCn1cnc2c(c1=O)c1CCC(Cc1s2)NCc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C21H22F3N3O2S/c1-29-6-2-5-27-11-26-20-18(21(27)28)14-4-3-13(9-17(14)30-20)25-10-12-7-15(22)19(24)16(23)8-12/h7-8,11,13,25H,2-6,9-10H2,1H3
• InChIKey: NQQKQVSEVPEUPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methoxypropyl)-11-{[(3,4,5-trifluorophenyl)methyl]amino}-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-(3-methoxypropyl)-11-{[(3,4,5-trifluorophenyl)methyl]amino}-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-(3-methoxypropyl)-7-[(3,4,5-trifluorobenzyl)amino]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.51334727
• LogD (pH = 7.4): 1.9290746
• Log P: 3.5840926
• 摩尔折射率: 110.7108 cm^3
• 极化性: 40.35193 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -5.05
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6