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

• ChemBase编号: 671464
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: n1n2c(ncc2)ccc1N1CCN(Cc2sc(cc2)C2OCCC2)CC1
• Canonical SMILES: C1COC(C1)c1ccc(s1)CN1CCN(CC1)c1ccc2n(n1)ccn2
• InChI: InChI=1S/C19H23N5OS/c1-2-16(25-13-1)17-4-3-15(26-17)14-22-9-11-23(12-10-22)19-6-5-18-20-7-8-24(18)21-19/h3-8,16H,1-2,9-14H2
• InChIKey: AVISTPMJXDOZDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{imidazo[1,2-b]pyridazin-6-yl}-4-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperazine
• IUPAC传统名: 1-{imidazo[1,2-b]pyridazin-6-yl}-4-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperazine
• 别名: 6-(4-{[5-(tetrahydrofuran-2-yl)-2-thienyl]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): 1.6005276
• LogD (pH = 7.4): 3.1076949
• Log P: 3.3137288
• 摩尔折射率: 114.6307 cm^3
• 极化性: 39.112667 Å^3
• 极化表面积: 45.9 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: 4
• 质子供体: 0
• Log P: 1.03
• LOG S: -1.76
• 极化表面积: 45.9 Å^2
• 可自由旋转的化学键: 4