N4-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-6-(propan-2-yloxy)pyrimidine-2,4-diamine

• ChemBase编号: 668964
• 分子式: C13H17N7OS
• 平均质量: 319.38538
• 单一同位素质量: 319.1215292
• SMILES: c12n(nc(s1)C)cc(n2)CNc1nc(nc(c1)OC(C)C)N
• Canonical SMILES: CC(Oc1cc(NCc2cn3c(n2)sc(n3)C)nc(n1)N)C
• InChI: InChI=1S/C13H17N7OS/c1-7(2)21-11-4-10(17-12(14)18-11)15-5-9-6-20-13(16-9)22-8(3)19-20/h4,6-7H,5H2,1-3H3,(H3,14,15,17,18)
• InChIKey: HKVBMYLLBNGKLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-6-(propan-2-yloxy)pyrimidine-2,4-diamine
• IUPAC传统名: 6-isopropoxy-N4-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)pyrimidine-2,4-diamine
• 别名: 6-isopropoxy-N~4~-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 0.57298654
• LogD (pH = 7.4): 1.7890934
• Log P: 1.9154615
• 摩尔折射率: 107.9023 cm^3
• 极化性: 31.075195 Å^3
• 极化表面积: 103.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.319357
• 质子受体: 7

Provided by Chembridge

• 质子供体: 2
• Log P: 2.81
• LOG S: -3.93
• 极化表面积: 103.25 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5