2-methoxy-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 838721
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)C(C)C)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N(C(C)C)Cc1nccn1C
• InChI: InChI=1S/C18H24N4O2/c1-12(2)22(11-16-19-8-9-21(16)3)18(23)14-10-13-6-5-7-15(13)20-17(14)24-4/h8-10,12H,5-7,11H2,1-4H3
• InChIKey: AJCXXDYEIFXNEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: N-isopropyl-2-methoxy-N-[(1-methylimidazol-2-yl)methyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: N-isopropyl-2-methoxy-N-[(1-methyl-1H-imidazol-2-yl)methyl]-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): 1.4992154
• LogD (pH = 7.4): 2.0305252
• Log P: 2.0481822
• 摩尔折射率: 92.9655 cm^3
• 极化性: 34.973553 Å^3
• 极化表面积: 60.25 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: 5
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.87
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3