2-{[1-(pyrazin-2-yl)propan-2-yl]amino}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 675503
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)NC(Cc1nccnc1)C
• Canonical SMILES: CC(Nc1nc2CCCc2cc1C(=O)N)Cc1cnccn1
• InChI: InChI=1S/C16H19N5O/c1-10(7-12-9-18-5-6-19-12)20-16-13(15(17)22)8-11-3-2-4-14(11)21-16/h5-6,8-10H,2-4,7H2,1H3,(H2,17,22)(H,20,21)
• InChIKey: BSWDXOMVBZRGMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(pyrazin-2-yl)propan-2-yl]amino}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-{[1-(pyrazin-2-yl)propan-2-yl]amino}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-{[1-methyl-2-(2-pyrazinyl)ethyl]amino}-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.097394
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.49888968
• LogD (pH = 7.4): 1.2048079
• Log P: 1.2292387
• 摩尔折射率: 84.839 cm^3
• 极化性: 31.305984 Å^3
• 极化表面积: 93.79 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: 1.68
• LOG S: -2.81
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 5