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

• ChemBase编号: 687611
• 分子式: C21H24FN3O2S
• 平均质量: 401.4975632
• 单一同位素质量: 401.15732624
• SMILES: c12c(ncn(c2=O)CCCOC)sc2c1CCC(C2)NCc1ccc(F)cc1
• Canonical SMILES: COCCCn1cnc2c(c1=O)c1CCC(Cc1s2)NCc1ccc(cc1)F
• InChI: InChI=1S/C21H24FN3O2S/c1-27-10-2-9-25-13-24-20-19(21(25)26)17-8-7-16(11-18(17)28-20)23-12-14-3-5-15(22)6-4-14/h3-6,13,16,23H,2,7-12H2,1H3
• InChIKey: FCOLMYYJEBNRQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[(4-fluorophenyl)methyl]amino}-4-(3-methoxypropyl)-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-{[(4-fluorophenyl)methyl]amino}-4-(3-methoxypropyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-[(4-fluorobenzyl)amino]-3-(3-methoxypropyl)-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): 0.12807192
• LogD (pH = 7.4): 1.2363245
• Log P: 3.2986887
• 摩尔折射率: 110.278 cm^3
• 极化性: 40.848934 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: 2.63
• LOG S: -4.62
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6