2-methoxy-N-[2-(pyridin-2-ylsulfanyl)ethyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 646004
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCCSc1ncccc1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCCSc1ccccn1
• InChI: InChI=1S/C17H19N3O2S/c1-22-17-13(11-12-5-4-6-14(12)20-17)16(21)19-9-10-23-15-7-2-3-8-18-15/h2-3,7-8,11H,4-6,9-10H2,1H3,(H,19,21)
• InChIKey: BTLDAFGCJSQQIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[2-(pyridin-2-ylsulfanyl)ethyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-methoxy-N-[2-(pyridin-2-ylsulfanyl)ethyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-methoxy-N-[2-(2-pyridinylthio)ethyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.424869
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.691198
• LogD (pH = 7.4): 2.695263
• Log P: 2.6953151
• 摩尔折射率: 92.318 cm^3
• 极化性: 34.874058 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.26
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6