2-(1-{imidazo[1,2-b]pyridazine-3-carbonyl}piperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 533264
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(n2c(nc1)cccn2)C(=O)N1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(c1cnc2n1nccc2)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H23N5O/c27-21(19-14-22-20-6-3-10-23-26(19)20)24-12-8-18(9-13-24)25-11-7-16-4-1-2-5-17(16)15-25/h1-6,10,14,18H,7-9,11-13,15H2
• InChIKey: WSZANEJKRPMFQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{imidazo[1,2-b]pyridazine-3-carbonyl}piperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(1-{imidazo[1,2-b]pyridazine-3-carbonyl}piperidin-4-yl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-[1-(imidazo[1,2-b]pyridazin-3-ylcarbonyl)-4-piperidinyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4965944
• LogD (pH = 7.4): 0.13240926
• Log P: 1.6621339
• 摩尔折射率: 115.8962 cm^3
• 极化性: 39.54594 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.17
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2