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

• ChemBase编号: 518123
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12nc(cn1cccn2)C(NC(=O)c1c(nc2c(c1)CCC2)OC)CC
• Canonical SMILES: CCC(c1cn2c(n1)nccc2)NC(=O)c1cc2CCCc2nc1OC
• InChI: InChI=1S/C19H21N5O2/c1-3-14(16-11-24-9-5-8-20-19(24)23-16)21-17(25)13-10-12-6-4-7-15(12)22-18(13)26-2/h5,8-11,14H,3-4,6-7H2,1-2H3,(H,21,25)
• InChIKey: OYORNYQNVWBUCG-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-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: N-(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.350531
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8780079
• LogD (pH = 7.4): 1.8795383
• Log P: 1.8795582
• 摩尔折射率: 98.9502 cm^3
• 极化性: 36.642586 Å^3
• 极化表面积: 81.41 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: 5
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.13
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5