N-ethyl-5-(4-{imidazo[1,2-b]pyridazin-6-yl}piperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-amine

• ChemBase编号: 393438
• 分子式: C17H21N7OS
• 平均质量: 371.45994
• 单一同位素质量: 371.15282933
• SMILES: c1(C(=O)N2CCN(c3nn4c(ncc4)cc3)CC2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCN(CC1)c1ccc2n(n1)ccn2)C
• InChI: InChI=1S/C17H21N7OS/c1-3-18-17-20-12(2)15(26-17)16(25)23-10-8-22(9-11-23)14-5-4-13-19-6-7-24(13)21-14/h4-7H,3,8-11H2,1-2H3,(H,18,20)
• InChIKey: ZWZADMJHPFQDGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-(4-{imidazo[1,2-b]pyridazin-6-yl}piperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-amine
• IUPAC传统名: N-ethyl-5-(4-{imidazo[1,2-b]pyridazin-6-yl}piperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-amine
• 别名: N-ethyl-5-[(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)carbonyl]-4-methyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.340685
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6803553
• LogD (pH = 7.4): 1.7195728
• Log P: 1.7201009
• 摩尔折射率: 113.5072 cm^3
• 极化性: 37.03024 Å^3
• 极化表面积: 78.66 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: 1
• Log P: -0.92
• LOG S: -2.43
• 极化表面积: 78.66 Å^2
• 可自由旋转的化学键: 4