2-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 790317
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c1(N2CC(N(Cc3cscc3)CC2)CCO)c2c(ncn1)[nH]cc2
• Canonical SMILES: OCCC1CN(CCN1Cc1ccsc1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C17H21N5OS/c23-7-2-14-10-22(6-5-21(14)9-13-3-8-24-11-13)17-15-1-4-18-16(15)19-12-20-17/h1,3-4,8,11-12,14,23H,2,5-7,9-10H2,(H,18,19,20)
• InChIKey: ZJRYMQFWEKNFDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethanol
• 别名: 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-(3-thienylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 13.559679
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.84781283
• LogD (pH = 7.4): 1.4597921
• Log P: 2.0001204
• 摩尔折射率: 97.0999 cm^3
• 极化性: 36.772205 Å^3
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.21
• LOG S: -1.73
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 5