2-methoxy-N-methyl-N-(quinolin-5-ylmethyl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 349672
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1(C(=O)N(Cc2c3c(nccc3)ccc2)C)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C21H21N3O2/c1-24(13-15-7-4-10-19-16(15)8-5-11-22-19)21(25)17-12-14-6-3-9-18(14)23-20(17)26-2/h4-5,7-8,10-12H,3,6,9,13H2,1-2H3
• InChIKey: PFNKTCSKDVCWSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-methyl-N-(quinolin-5-ylmethyl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-methoxy-N-methyl-N-(quinolin-5-ylmethyl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-methoxy-N-methyl-N-(5-quinolinylmethyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.235466
• LogD (pH = 7.4): 3.2538419
• Log P: 3.2540812
• 摩尔折射率: 100.5409 cm^3
• 极化性: 39.323315 Å^3
• 极化表面积: 55.32 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: 0
• Log P: 2.99
• LOG S: -4.29
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4