N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)imidazo[1,2-b]pyridazine-3-carboxamide

• ChemBase编号: 615832
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(n2c(nc1)cccn2)C(=O)N(CCc1ccccc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1cnc2n1nccc2)CCc1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-24-13-10-18(11-14-24)25(15-9-17-6-3-2-4-7-17)21(27)19-16-22-20-8-5-12-23-26(19)20/h2-8,12,16,18H,9-11,13-15H2,1H3
• InChIKey: RQQPAHRGHIHGPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)imidazo[1,2-b]pyridazine-3-carboxamide
• IUPAC传统名: N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)imidazo[1,2-b]pyridazine-3-carboxamide
• 别名: N-(1-methyl-4-piperidinyl)-N-(2-phenylethyl)imidazo[1,2-b]pyridazine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9214026
• LogD (pH = 7.4): 0.83786297
• Log P: 1.9109067
• 摩尔折射率: 117.3416 cm^3
• 极化性: 40.35591 Å^3
• 极化表面积: 53.74 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: 2.0
• LOG S: -3.56
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5