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

• ChemBase编号: 234007
• 分子式: C15H18ClN3S
• 平均质量: 307.84152
• 单一同位素质量: 307.09099627
• SMILES: c12c(sc3c2CCCC3)nc(nc1Cl)CN1CCCC1
• Canonical SMILES: Clc1nc(CN2CCCC2)nc2c1c1CCCCc1s2
• InChI: InChI=1S/C15H18ClN3S/c16-14-13-10-5-1-2-6-11(10)20-15(13)18-12(17-14)9-19-7-3-4-8-19/h1-9H2
• InChIKey: GSWYONCRUIWTTH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06660702
• PubChem SID: 164289917
• PubChem CID: 3766673

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8761759
• LogD (pH = 7.4): 4.4201317
• Log P: 4.434203
• 摩尔折射率: 84.8958 cm^3
• 极化性: 32.48302 Å^3
• 极化表面积: 29.02 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

• 疏水性(logP): 3.657

产品相关信息

• 纯度: 95%