N-(2H-1,3-benzodioxol-5-ylmethyl)-6-{[methyl(pyrazin-2-ylmethyl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 458719
• 分子式: C21H21N5O4
• 平均质量: 407.42254
• 单一同位素质量: 407.15935418
• SMILES: c1(c(=O)[nH]c(cc1)CN(Cc1nccnc1)C)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CN(Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)OCO2)Cc1cnccn1
• InChI: InChI=1S/C21H21N5O4/c1-26(12-16-10-22-6-7-23-16)11-15-3-4-17(21(28)25-15)20(27)24-9-14-2-5-18-19(8-14)30-13-29-18/h2-8,10H,9,11-13H2,1H3,(H,24,27)(H,25,28)
• InChIKey: OQSBTLPOXHETPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-{[methyl(pyrazin-2-ylmethyl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-{[methyl(pyrazin-2-ylmethyl)amino]methyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-6-{[methyl(pyrazin-2-ylmethyl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.166867
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.7718818
• LogD (pH = 7.4): -0.4050545
• Log P: -0.39694554
• 摩尔折射率: 110.0842 cm^3
• 极化性: 41.769306 Å^3
• 极化表面积: 105.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.78
• LOG S: -2.81
• 极化表面积: 109.44 Å^2
• 可自由旋转的化学键: 7