1-{imidazo[1,2-b]pyridazin-6-yl}-4-[3-(5-methylfuran-2-yl)butyl]piperazine

• ChemBase编号: 715401
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1n2c(ncc2)ccc1N1CCN(CCC(c2oc(cc2)C)C)CC1
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCN(CC1)c1ccc2n(n1)ccn2)C
• InChI: InChI=1S/C19H25N5O/c1-15(17-4-3-16(2)25-17)7-9-22-11-13-23(14-12-22)19-6-5-18-20-8-10-24(18)21-19/h3-6,8,10,15H,7,9,11-14H2,1-2H3
• InChIKey: LDVJQCRNHSWKBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{imidazo[1,2-b]pyridazin-6-yl}-4-[3-(5-methylfuran-2-yl)butyl]piperazine
• IUPAC传统名: 1-{imidazo[1,2-b]pyridazin-6-yl}-4-[3-(5-methylfuran-2-yl)butyl]piperazine
• 别名: 6-{4-[3-(5-methyl-2-furyl)butyl]piperazin-1-yl}imidazo[1,2-b]pyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.83530873
• LogD (pH = 7.4): 2.5912483
• Log P: 3.12917
• 摩尔折射率: 110.7006 cm^3
• 极化性: 37.20128 Å^3
• 极化表面积: 49.81 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: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.69
• 极化表面积: 49.81 Å^2
• 可自由旋转的化学键: 5