2-methoxy-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 863070
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c12n(ncc1CNC(=O)c1c(nc3c(c1)CCC3)OC)cccn2
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCc1cnn2c1nccc2
• InChI: InChI=1S/C17H17N5O2/c1-24-17-13(8-11-4-2-5-14(11)21-17)16(23)19-9-12-10-20-22-7-3-6-18-15(12)22/h3,6-8,10H,2,4-5,9H2,1H3,(H,19,23)
• InChIKey: OCACFPDIXMMLMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-methoxy-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-methoxy-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.218503
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5519147
• LogD (pH = 7.4): 1.5524697
• Log P: 1.5524775
• 摩尔折射率: 99.4385 cm^3
• 极化性: 32.9522 Å^3
• 极化表面积: 81.41 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: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.1
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 4