2-methoxy-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 756662
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCCSCc1c(nc[nH]1)C
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C17H22N4O2S/c1-11-15(20-10-19-11)9-24-7-6-18-16(22)13-8-12-4-3-5-14(12)21-17(13)23-2/h8,10H,3-7,9H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: IORDMXHIDVQDIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-methoxy-N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-methoxy-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.350947
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5590142
• LogD (pH = 7.4): 1.2889374
• Log P: 1.3383356
• 摩尔折射率: 96.4758 cm^3
• 极化性: 36.20944 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.72
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7