N-methyl-5-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-4-oxo-1-(3-phenylpropyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 690057
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: c1(C(=O)N2C(c3n(ccc3)CC2)C)c(=O)c(cn(c1)CCCc1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1cn(CCCc2ccccc2)cc(c1=O)C(=O)N1CCn2c(C1C)ccc2
• InChI: InChI=1S/C25H28N4O3/c1-18-22-11-7-13-28(22)14-15-29(18)25(32)21-17-27(16-20(23(21)30)24(31)26-2)12-6-10-19-8-4-3-5-9-19/h3-5,7-9,11,13,16-18H,6,10,12,14-15H2,1-2H3,(H,26,31)
• InChIKey: VSWRBKLGSNOHFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-4-oxo-1-(3-phenylpropyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-methyl-5-{1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-4-oxo-1-(3-phenylpropyl)pyridine-3-carboxamide
• 别名: N-methyl-5-[(1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]-4-oxo-1-(3-phenylpropyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.369138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5392158
• LogD (pH = 7.4): 2.5392163
• Log P: 2.5392163
• 摩尔折射率: 123.9582 cm^3
• 极化性: 46.86077 Å^3
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -6.24
• 极化表面积: 76.34 Å^2
• 可自由旋转的化学键: 6