N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 528425
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c12n(c(cn1)CC(=O)NCC1CN(c3cc(=O)n(nc3)C)CC1)cccc2C
• Canonical SMILES: O=C(Cc1cnc2n1cccc2C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H24N6O2/c1-14-4-3-6-26-17(11-22-20(14)26)8-18(27)21-10-15-5-7-25(13-15)16-9-19(28)24(2)23-12-16/h3-4,6,9,11-12,15H,5,7-8,10,13H2,1-2H3,(H,21,27)
• InChIKey: TZYNGNXEHRVNKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: 2-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.508127
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0503043
• LogD (pH = 7.4): -0.30729976
• Log P: -0.25599444
• 摩尔折射率: 109.0146 cm^3
• 极化性: 39.75115 Å^3
• 极化表面积: 82.31 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: 1
• Log P: -0.4
• LOG S: -2.94
• 极化表面积: 84.53 Å^2
• 可自由旋转的化学键: 5