3-chloro-11-methyl-5-(morpholin-4-ylmethyl)-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

• ChemBase编号: 232918
• 分子式: C16H20ClN3OS
• 平均质量: 337.8675
• 单一同位素质量: 337.10156096
• SMILES: c12c(sc3c1CCC(C3)C)nc(nc2Cl)CN1CCOCC1
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(Cl)nc(n1)CN1CCOCC1
• InChI: InChI=1S/C16H20ClN3OS/c1-10-2-3-11-12(8-10)22-16-14(11)15(17)18-13(19-16)9-20-4-6-21-7-5-20/h10H,2-9H2,1H3
• InChIKey: XRQIROWKGMTAMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-11-methyl-5-(morpholin-4-ylmethyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• IUPAC传统名: 3-chloro-11-methyl-5-(morpholin-4-ylmethyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• 别名: 4-chloro-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine

登记号

• MDL号: MFCD04615270
• PubChem SID: 164288828
• PubChem CID: 3749971

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0684156
• LogD (pH = 7.4): 4.0743923
• Log P: 4.074469
• 摩尔折射率: 90.9779 cm^3
• 极化性: 35.0311 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 55 - 57°C
• 疏水性(logP): 3.455

产品相关信息

• 纯度: 95%