4-[2-(pyrazin-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: 691050
• 分子式: C15H15N5OS
• 平均质量: 313.3775
• 单一同位素质量: 313.09973113
• SMILES: c12c(ncn(c1=O)CCc1nccnc1)sc1c2CCNC1
• Canonical SMILES: O=c1n(CCc2cnccn2)cnc2c1c1CCNCc1s2
• InChI: InChI=1S/C15H15N5OS/c21-15-13-11-1-3-16-8-12(11)22-14(13)19-9-20(15)6-2-10-7-17-4-5-18-10/h4-5,7,9,16H,1-3,6,8H2
• InChIKey: GXJAMAGKHIVPJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(pyrazin-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-[2-(pyrazin-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-(2-pyrazin-2-ylethyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3795679
• LogD (pH = 7.4): -0.6531092
• Log P: 0.23314543
• 摩尔折射率: 84.8795 cm^3
• 极化性: 31.423458 Å^3
• 极化表面积: 70.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.75
• LOG S: -2.15
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3