2-({6-[4-(2,1,3-benzothiadiazol-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase编号: 852543
• 分子式: C17H21N7OS
• 平均质量: 371.45994
• 单一同位素质量: 371.15282933
• SMILES: c12c(CN3CCN(c4cc(ncn4)NCCO)CC3)cccc2nsn1
• Canonical SMILES: OCCNc1ncnc(c1)N1CCN(CC1)Cc1cccc2c1nsn2
• InChI: InChI=1S/C17H21N7OS/c25-9-4-18-15-10-16(20-12-19-15)24-7-5-23(6-8-24)11-13-2-1-3-14-17(13)22-26-21-14/h1-3,10,12,25H,4-9,11H2,(H,18,19,20)
• InChIKey: CFFFZXFRGRXUCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-[4-(2,1,3-benzothiadiazol-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({6-[4-(2,1,3-benzothiadiazol-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl}amino)ethanol
• 别名: 2-({6-[4-(2,1,3-benzothiadiazol-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.585679
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.43709996
• LogD (pH = 7.4): 1.6560081
• Log P: 1.8445922
• 摩尔折射率: 105.4091 cm^3
• 极化性: 39.182644 Å^3
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.17
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 6