4-hydroxy-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 381999
• 分子式: C19H17N7O2
• 平均质量: 375.38398
• 单一同位素质量: 375.14437282
• SMILES: c12nc(cn1cccn2)C(NC(=O)c1c(nc(nc1)c1cnccc1)O)CC
• Canonical SMILES: CCC(c1cn2c(n1)nccc2)NC(=O)c1cnc(nc1O)c1cccnc1
• InChI: InChI=1S/C19H17N7O2/c1-2-14(15-11-26-8-4-7-21-19(26)24-15)23-17(27)13-10-22-16(25-18(13)28)12-5-3-6-20-9-12/h3-11,14H,2H2,1H3,(H,23,27)(H,22,25,28)
• InChIKey: ROAPPXVGILKDGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.742596
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.144666
• LogD (pH = 7.4): 2.1533573
• Log P: 2.1536646
• 摩尔折射率: 114.0859 cm^3
• 极化性: 38.58345 Å^3
• 极化表面积: 118.19 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: 7
• 质子供体: 2
• Log P: 1.38
• LOG S: -3.12
• 极化表面积: 118.19 Å^2
• 可自由旋转的化学键: 5