N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 861700
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)NC(c1nc2n(c1)cccn2)CC
• Canonical SMILES: CCC(c1cn2c(n1)nccc2)NC(=O)c1cc2CCCc2[nH]c1=O
• InChI: InChI=1S/C18H19N5O2/c1-2-13(15-10-23-8-4-7-19-18(23)22-15)20-16(24)12-9-11-5-3-6-14(11)21-17(12)25/h4,7-10,13H,2-3,5-6H2,1H3,(H,20,24)(H,21,25)
• InChIKey: DNKPJNFCKWSPGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-2-oxo-1H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: N-(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.959147
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.25533983
• LogD (pH = 7.4): 0.25623077
• Log P: 0.25634965
• 摩尔折射率: 95.5013 cm^3
• 极化性: 35.00035 Å^3
• 极化表面积: 88.39 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: 4
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.19
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 4