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

• ChemBase编号: 827498
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1c(N2CC(CNC(=O)CCc3nc4n(c3)cccc4)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(CCc1nc2n(c1)cccc2)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H24N6O2/c1-24-20(28)10-17(12-22-24)25-9-7-15(13-25)11-21-19(27)6-5-16-14-26-8-3-2-4-18(26)23-16/h2-4,8,10,12,14-15H,5-7,9,11,13H2,1H3,(H,21,27)
• InChIKey: VZTOFWUBHPNAEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{imidazo[1,2-a]pyridin-2-yl}-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}propanamide
• IUPAC传统名: 3-{imidazo[1,2-a]pyridin-2-yl}-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}propanamide
• 别名: 3-imidazo[1,2-a]pyridin-2-yl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.591324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1103125
• LogD (pH = 7.4): -0.3983044
• Log P: -0.3709323
• 摩尔折射率: 108.2731 cm^3
• 极化性: 39.82799 Å^3
• 极化表面积: 82.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.24
• LOG S: -3.08
• 极化表面积: 84.53 Å^2
• 可自由旋转的化学键: 6