N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 640582
• 分子式: C18H19ClN6O
• 平均质量: 370.83606
• 单一同位素质量: 370.13088694
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NC1CCN(c2nnc(cc2)Cl)CC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NC1CCN(CC1)c1ccc(nn1)Cl
• InChI: InChI=1S/C18H19ClN6O/c1-12-2-4-16-21-14(11-25(16)10-12)18(26)20-13-6-8-24(9-7-13)17-5-3-15(19)22-23-17/h2-5,10-11,13H,6-9H2,1H3,(H,20,26)
• InChIKey: BGIDFYXVGLAUKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[1-(6-chloro-3-pyridazinyl)-4-piperidinyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.771966
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8630459
• LogD (pH = 7.4): 1.872183
• Log P: 1.8723009
• 摩尔折射率: 104.4163 cm^3
• 极化性: 37.302723 Å^3
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.5
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 3