N-cyclopropyl-2-({2-methoxy-5H,6H,7H-cyclopenta[b]pyridin-3-yl}formamido)acetamide

• ChemBase编号: 477949
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCC(=O)NC1CC1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCC(=O)NC1CC1
• InChI: InChI=1S/C15H19N3O3/c1-21-15-11(7-9-3-2-4-12(9)18-15)14(20)16-8-13(19)17-10-5-6-10/h7,10H,2-6,8H2,1H3,(H,16,20)(H,17,19)
• InChIKey: YREAIQKSWDFSHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-({2-methoxy-5H,6H,7H-cyclopenta[b]pyridin-3-yl}formamido)acetamide
• IUPAC传统名: N-cyclopropyl-2-({2-methoxy-5H,6H,7H-cyclopenta[b]pyridin-3-yl}formamido)acetamide
• 别名: N-[2-(cyclopropylamino)-2-oxoethyl]-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.353292
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.50801617
• LogD (pH = 7.4): 0.50855154
• Log P: 0.5085588
• 摩尔折射率: 77.125 cm^3
• 极化性: 29.171484 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.31
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 5