1-{imidazo[1,2-b]pyridazin-6-yl}-4-{[5-(oxan-2-yl)furan-2-yl]methyl}piperazine

• ChemBase编号: 594285
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1n2c(ncc2)ccc1N1CCN(Cc2oc(cc2)C2OCCCC2)CC1
• Canonical SMILES: C1CCC(OC1)c1ccc(o1)CN1CCN(CC1)c1ccc2n(n1)ccn2
• InChI: InChI=1S/C20H25N5O2/c1-2-14-26-17(3-1)18-5-4-16(27-18)15-23-10-12-24(13-11-23)20-7-6-19-21-8-9-25(19)22-20/h4-9,17H,1-3,10-15H2
• InChIKey: SAXODNWFEFVIHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{imidazo[1,2-b]pyridazin-6-yl}-4-{[5-(oxan-2-yl)furan-2-yl]methyl}piperazine
• IUPAC传统名: 1-{imidazo[1,2-b]pyridazin-6-yl}-4-{[5-(oxan-2-yl)furan-2-yl]methyl}piperazine
• 别名: 6-(4-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]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): 1.3441855
• LogD (pH = 7.4): 2.595123
• Log P: 2.6932244
• 摩尔折射率: 114.8261 cm^3
• 极化性: 39.161865 Å^3
• 极化表面积: 59.04 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: 1.08
• LOG S: -1.79
• 极化表面积: 59.04 Å^2
• 可自由旋转的化学键: 4