5-{1,6-dimethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-N-methyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 424502
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: c1(C(=O)N2C(c3n(c(cc3)C)CC2)C)c(=O)c(cn(c1)CCCc1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1cn(CCCc2ccccc2)cc(c1=O)C(=O)N1CCn2c(C1C)ccc2C
• InChI: InChI=1S/C26H30N4O3/c1-18-11-12-23-19(2)30(15-14-29(18)23)26(33)22-17-28(16-21(24(22)31)25(32)27-3)13-7-10-20-8-5-4-6-9-20/h4-6,8-9,11-12,16-17,19H,7,10,13-15H2,1-3H3,(H,27,32)
• InChIKey: CIXPQKUYMVFHLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1,6-dimethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-N-methyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-{1,6-dimethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-N-methyl-4-oxo-1-(3-phenylpropyl)pyridine-3-carboxamide
• 别名: 5-[(1,6-dimethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]-N-methyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.380818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7387772
• LogD (pH = 7.4): 2.7387776
• Log P: 2.7387776
• 摩尔折射率: 129.1079 cm^3
• 极化性: 48.62356 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: 1.91
• LOG S: -5.96
• 极化表面积: 76.34 Å^2
• 可自由旋转的化学键: 6