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

• ChemBase编号: 361340
• 分子式: C16H21ClN4O
• 平均质量: 320.81714
• 单一同位素质量: 320.14038899
• SMILES: n12c(c(nc1ccc(c2)Cl)C)CN1CC(CNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCC1CCN(C1)Cc1c(C)nc2n1cc(Cl)cc2
• InChI: InChI=1S/C16H21ClN4O/c1-11-15(21-9-14(17)3-4-16(21)19-11)10-20-6-5-13(8-20)7-18-12(2)22/h3-4,9,13H,5-8,10H2,1-2H3,(H,18,22)
• InChIKey: JPXPDIFUVPQQBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}methyl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: N-{[1-({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}methyl)pyrrolidin-3-yl]methyl}acetamide
• 别名: N-({1-[(6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)methyl]pyrrolidin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.263189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0064123
• LogD (pH = 7.4): -0.10308712
• Log P: 0.44397536
• 摩尔折射率: 88.6967 cm^3
• 极化性: 33.67306 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.44
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 4