4-[5-(1-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-imidazol-2-yl)pyrimidin-2-yl]morpholine

• ChemBase编号: 545754
• 分子式: C17H17N7OS
• 平均质量: 367.42818
• 单一同位素质量: 367.1215292
• SMILES: c12nc(cn1ccs2)Cn1c(c2cnc(nc2)N2CCOCC2)ncc1
• Canonical SMILES: O1CCN(CC1)c1ncc(cn1)c1nccn1Cc1cn2c(n1)scc2
• InChI: InChI=1S/C17H17N7OS/c1-2-23(11-14-12-24-5-8-26-17(24)21-14)15(18-1)13-9-19-16(20-10-13)22-3-6-25-7-4-22/h1-2,5,8-10,12H,3-4,6-7,11H2
• InChIKey: OKEQFOHJLVWJLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-imidazol-2-yl)pyrimidin-2-yl]morpholine
• IUPAC传统名: 4-[5-(1-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}imidazol-2-yl)pyrimidin-2-yl]morpholine
• 别名: 6-{[2-(2-morpholin-4-ylpyrimidin-5-yl)-1H-imidazol-1-yl]methyl}imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9621439
• LogD (pH = 7.4): 1.3643224
• Log P: 1.3739911
• 摩尔折射率: 120.6693 cm^3
• 极化性: 37.12939 Å^3
• 极化表面积: 73.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.75
• 极化表面积: 73.37 Å^2
• 可自由旋转的化学键: 4