N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 786390
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NCc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C19H20N4O2/c1-12-17(23-8-4-7-20-19(23)22-12)18(24)21-11-15-9-13-5-3-6-14(13)10-16(15)25-2/h4,7-10H,3,5-6,11H2,1-2H3,(H,21,24)
• InChIKey: TVMNEKZIYUTELL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.739385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5073918
• LogD (pH = 7.4): 1.5074689
• Log P: 1.5074699
• 摩尔折射率: 97.1907 cm^3
• 极化性: 35.610424 Å^3
• 极化表面积: 68.52 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: 1
• Log P: 3.05
• LOG S: -4.26
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4