2-methoxy-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 473959
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n12c(nc(c1)CNC(=O)c1c(nc3c(c1)CCC3)OC)ccc(c2)C
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCc1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C19H20N4O2/c1-12-6-7-17-21-14(11-23(17)10-12)9-20-18(24)15-8-13-4-3-5-16(13)22-19(15)25-2/h6-8,10-11H,3-5,9H2,1-2H3,(H,20,24)
• InChIKey: XNPJSVWWLSUACS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-methoxy-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-methoxy-N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.256899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5154078
• LogD (pH = 7.4): 2.2266867
• Log P: 2.2539475
• 摩尔折射率: 96.1203 cm^3
• 极化性: 35.589596 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.47
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4