11-(ethylamino)-4-[2-(3-fluorophenyl)ethyl]-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 692253
• 分子式: C20H22FN3OS
• 平均质量: 371.4715832
• 单一同位素质量: 371.14676156
• SMILES: c12c(ncn(c1=O)CCc1cc(F)ccc1)sc1c2CCC(C1)NCC
• Canonical SMILES: CCNC1CCc2c(C1)sc1c2c(=O)n(cn1)CCc1cccc(c1)F
• InChI: InChI=1S/C20H22FN3OS/c1-2-22-15-6-7-16-17(11-15)26-19-18(16)20(25)24(12-23-19)9-8-13-4-3-5-14(21)10-13/h3-5,10,12,15,22H,2,6-9,11H2,1H3
• InChIKey: CZYHMCHZUOJTOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(ethylamino)-4-[2-(3-fluorophenyl)ethyl]-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-(ethylamino)-4-[2-(3-fluorophenyl)ethyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-(ethylamino)-3-[2-(3-fluorophenyl)ethyl]-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): 0.71780175
• LogD (pH = 7.4): 1.4979409
• Log P: 3.9311738
• 摩尔折射率: 103.8727 cm^3
• 极化性: 38.295883 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.7
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3