1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-4-phenyl-1,2,3,6-tetrahydropyridine

• ChemBase编号: 647549
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC=C(CC1)c1ccccc1
• Canonical SMILES: Cc1nc2n(c1C(=O)N1CCC(=CC1)c1ccccc1)cccn2
• InChI: InChI=1S/C19H18N4O/c1-14-17(23-11-5-10-20-19(23)21-14)18(24)22-12-8-16(9-13-22)15-6-3-2-4-7-15/h2-8,10-11H,9,12-13H2,1H3
• InChIKey: FOEYRDLJERLYHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-4-phenyl-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-4-phenyl-3,6-dihydro-2H-pyridine
• 别名: 2-methyl-3-[(4-phenyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]imidazo[1,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.316834
• LogD (pH = 7.4): 1.3169082
• Log P: 1.3169091
• 摩尔折射率: 95.612 cm^3
• 极化性: 34.916023 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.39
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 2