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

• ChemBase编号: 477819
• 分子式: C20H32N4OS
• 平均质量: 376.55928
• 单一同位素质量: 376.22968266
• SMILES: c12c(ncn(c2=O)CCCC)sc2c1CCC(C2)NCCN(CC)CC
• Canonical SMILES: CCCCn1cnc2c(c1=O)c1CCC(Cc1s2)NCCN(CC)CC
• InChI: InChI=1S/C20H32N4OS/c1-4-7-11-24-14-22-19-18(20(24)25)16-9-8-15(13-17(16)26-19)21-10-12-23(5-2)6-3/h14-15,21H,4-13H2,1-3H3
• InChIKey: SNUVCRFRJLONES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-butyl-11-{[2-(diethylamino)ethyl]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-butyl-11-{[2-(diethylamino)ethyl]amino}-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-butyl-7-{[2-(diethylamino)ethyl]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): -1.3182353
• LogD (pH = 7.4): 1.0414011
• Log P: 3.474689
• 摩尔折射率: 110.93 cm^3
• 极化性: 41.600307 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -3.17
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4