2-(4-{8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl}piperazin-1-yl)phenol

• ChemBase编号: 423220
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c12c(sc3c2CCNC3)ncnc1N1CCN(c2c(O)cccc2)CC1
• Canonical SMILES: Oc1ccccc1N1CCN(CC1)c1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C19H21N5OS/c25-15-4-2-1-3-14(15)23-7-9-24(10-8-23)18-17-13-5-6-20-11-16(13)26-19(17)22-12-21-18/h1-4,12,20,25H,5-11H2
• InChIKey: PRTPEIDWGLNLLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-yl}piperazin-1-yl)phenol
• IUPAC传统名: 2-(4-{8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-yl}piperazin-1-yl)phenol
• 别名: 2-[4-(5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]phenol

理论计算性质

JChem

• Acid pKa: 10.219532
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.14827143
• LogD (pH = 7.4): 1.6557957
• Log P: 2.9174614
• 摩尔折射率: 105.6283 cm^3
• 极化性: 39.40867 Å^3
• 极化表面积: 64.52 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: 4
• 质子供体: 2
• Log P: 1.93
• LOG S: -2.52
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 2