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

• ChemBase编号: 502211
• 分子式: C21H24FN3OS
• 平均质量: 385.4981632
• 单一同位素质量: 385.16241162
• SMILES: c12c(ncn(c1=O)CCc1cc(F)ccc1)sc1c2CCC(C1)NC(C)C
• Canonical SMILES: CC(NC1CCc2c(C1)sc1c2c(=O)n(cn1)CCc1cccc(c1)F)C
• InChI: InChI=1S/C21H24FN3OS/c1-13(2)24-16-6-7-17-18(11-16)27-20-19(17)21(26)25(12-23-20)9-8-14-4-3-5-15(22)10-14/h3-5,10,12-13,16,24H,6-9,11H2,1-2H3
• InChIKey: DNAPRDMDAIZODQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-fluorophenyl)ethyl]-11-[(propan-2-yl)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-[2-(3-fluorophenyl)ethyl]-11-(isopropylamino)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[2-(3-fluorophenyl)ethyl]-7-(isopropylamino)-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): 1.1296055
• LogD (pH = 7.4): 1.8471073
• Log P: 4.3477488
• 摩尔折射率: 108.2915 cm^3
• 极化性: 40.131546 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: 3.26
• LOG S: -5.15
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4