1-{imidazo[1,2-b]pyridazin-6-yl}-4-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperazine

• ChemBase编号: 413365
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1n2c(ncc2)ccc1N1CCN(Cc2nc(oc2)c2ccccc2)CC1
• Canonical SMILES: c1ccc(cc1)c1occ(n1)CN1CCN(CC1)c1ccc2n(n1)ccn2
• InChI: InChI=1S/C20H20N6O/c1-2-4-16(5-3-1)20-22-17(15-27-20)14-24-10-12-25(13-11-24)19-7-6-18-21-8-9-26(18)23-19/h1-9,15H,10-14H2
• InChIKey: YAYJEVORVWYUSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{imidazo[1,2-b]pyridazin-6-yl}-4-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-{imidazo[1,2-b]pyridazin-6-yl}-4-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperazine
• 别名: 6-{4-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl}imidazo[1,2-b]pyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1167345
• LogD (pH = 7.4): 2.944334
• Log P: 2.9752002
• 摩尔折射率: 124.4672 cm^3
• 极化性: 39.37637 Å^3
• 极化表面积: 62.7 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: 1.54
• LOG S: -2.13
• 极化表面积: 62.7 Å^2
• 可自由旋转的化学键: 4