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

• ChemBase编号: 702495
• 分子式: C21H23N5O4
• 平均质量: 409.43842
• 单一同位素质量: 409.17500424
• SMILES: c1(c(=O)[nH]c(cc1)CN(Cc1n(ccn1)C)C)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CN(Cc1nccn1C)Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H23N5O4/c1-25(12-19-22-7-8-26(19)2)11-15-4-5-16(21(28)24-15)20(27)23-10-14-3-6-17-18(9-14)30-13-29-17/h3-9H,10-13H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: JSGFXWRPCSJJPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.166612
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.54843163
• LogD (pH = 7.4): 0.10821899
• Log P: 0.13529992
• 摩尔折射率: 112.0987 cm^3
• 极化性: 42.13906 Å^3
• 极化表面积: 97.72 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: 6
• 质子供体: 2
• Log P: -0.3
• LOG S: -3.24
• 极化表面积: 101.48 Å^2
• 可自由旋转的化学键: 7