4-[1-(thiophen-2-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 662489
• 分子式: C15H15N3OS2
• 平均质量: 317.4291
• 单一同位素质量: 317.06565412
• SMILES: c12c(ncn(c1=O)C(c1sccc1)C)sc1c2CCNC1
• Canonical SMILES: CC(n1cnc2c(c1=O)c1CCNCc1s2)c1cccs1
• InChI: InChI=1S/C15H15N3OS2/c1-9(11-3-2-6-20-11)18-8-17-14-13(15(18)19)10-4-5-16-7-12(10)21-14/h2-3,6,8-9,16H,4-5,7H2,1H3
• InChIKey: BDTKPPVRRBCBEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(thiophen-2-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-[1-(thiophen-2-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[1-(2-thienyl)ethyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.06838015
• LogD (pH = 7.4): 1.7950069
• Log P: 2.679462
• 摩尔折射率: 86.3248 cm^3
• 极化性: 31.864412 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.79
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 2