4-(3-methoxypropyl)-11-(4-phenylpiperazin-1-yl)-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 822573
• 分子式: C24H30N4O2S
• 平均质量: 438.5856
• 单一同位素质量: 438.20894722
• SMILES: c12c(ncn(c2=O)CCCOC)sc2c1CCC(N1CCN(CC1)c1ccccc1)C2
• Canonical SMILES: COCCCn1cnc2c(c1=O)c1CCC(Cc1s2)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C24H30N4O2S/c1-30-15-5-10-28-17-25-23-22(24(28)29)20-9-8-19(16-21(20)31-23)27-13-11-26(12-14-27)18-6-3-2-4-7-18/h2-4,6-7,17,19H,5,8-16H2,1H3
• InChIKey: FKBJJPQFDXSSKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methoxypropyl)-11-(4-phenylpiperazin-1-yl)-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-(4-phenylpiperazin-1-yl)-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-(4-phenyl-1-piperazinyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0127488
• LogD (pH = 7.4): 2.7836766
• Log P: 3.5528014
• 摩尔折射率: 127.2923 cm^3
• 极化性: 47.096317 Å^3
• 极化表面积: 48.38 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: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -4.19
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5