N-(3,5-dimethoxyphenyl)-4-{imidazo[1,2-b]pyridazin-6-yl}piperazine-1-carboxamide

• ChemBase编号: 395351
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: n1n2c(ncc2)ccc1N1CCN(C(=O)Nc2cc(cc(c2)OC)OC)CC1
• Canonical SMILES: COc1cc(cc(c1)OC)NC(=O)N1CCN(CC1)c1ccc2n(n1)ccn2
• InChI: InChI=1S/C19H22N6O3/c1-27-15-11-14(12-16(13-15)28-2)21-19(26)24-9-7-23(8-10-24)18-4-3-17-20-5-6-25(17)22-18/h3-6,11-13H,7-10H2,1-2H3,(H,21,26)
• InChIKey: PTQHWTNQEUJXEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethoxyphenyl)-4-{imidazo[1,2-b]pyridazin-6-yl}piperazine-1-carboxamide
• IUPAC传统名: N-(3,5-dimethoxyphenyl)-4-{imidazo[1,2-b]pyridazin-6-yl}piperazine-1-carboxamide
• 别名: N-(3,5-dimethoxyphenyl)-4-imidazo[1,2-b]pyridazin-6-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.672979
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9822807
• LogD (pH = 7.4): 2.0213165
• Log P: 2.0218444
• 摩尔折射率: 116.8952 cm^3
• 极化性: 39.01032 Å^3
• 极化表面积: 84.23 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: 1
• Log P: 0.91
• LOG S: -2.77
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 4