3-({4-[(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amino]-6-methylpyrimidin-2-yl}amino)phenol

• ChemBase编号: 645447
• 分子式: C17H17N7OS
• 平均质量: 367.42818
• 单一同位素质量: 367.1215292
• SMILES: c12nc(cn1ncs2)C(Nc1nc(nc(c1)C)Nc1cc(O)ccc1)C
• Canonical SMILES: Oc1cccc(c1)Nc1nc(cc(n1)C)NC(c1cn2c(n1)scn2)C
• InChI: InChI=1S/C17H17N7OS/c1-10-6-15(20-11(2)14-8-24-17(22-14)26-9-18-24)23-16(19-10)21-12-4-3-5-13(25)7-12/h3-9,11,25H,1-2H3,(H2,19,20,21,23)
• InChIKey: NTOOVXFXYPVXAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amino]-6-methylpyrimidin-2-yl}amino)phenol
• IUPAC传统名: 3-({4-[(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amino]-6-methylpyrimidin-2-yl}amino)phenol
• 别名: 3-({4-[(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)amino]-6-methylpyrimidin-2-yl}amino)phenol

理论计算性质

JChem

• Acid pKa: 9.630797
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.1260123
• LogD (pH = 7.4): 3.1735477
• Log P: 3.2476485
• 摩尔折射率: 122.3696 cm^3
• 极化性: 36.86623 Å^3
• 极化表面积: 100.26 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: 5
• 质子供体: 3
• Log P: 1.44
• LOG S: -3.62
• 极化表面积: 100.26 Å^2
• 可自由旋转的化学键: 5