5-cyano-2-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 572947
• 分子式: C20H17N5O3
• 平均质量: 375.38068
• 单一同位素质量: 375.13313943
• SMILES: c1(cc(c(=O)[nH]c1C)C#N)C(=O)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: N#Cc1cc(C(=O)NCc2cccnc2Oc2ccc(nc2)C)c([nH]c1=O)C
• InChI: InChI=1S/C20H17N5O3/c1-12-5-6-16(11-23-12)28-20-14(4-3-7-22-20)10-24-19(27)17-8-15(9-21)18(26)25-13(17)2/h3-8,11H,10H2,1-2H3,(H,24,27)(H,25,26)
• InChIKey: SMQJYYVUIRFTNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyano-2-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-cyano-2-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-6-oxo-1H-pyridine-3-carboxamide
• 别名: 5-cyano-2-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 6.883143
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2450211
• LogD (pH = 7.4): -0.1016428
• Log P: 0.30154207
• 摩尔折射率: 103.0807 cm^3
• 极化性: 38.27661 Å^3
• 极化表面积: 117.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.0
• LOG S: -3.51
• 极化表面积: 120.76 Å^2
• 可自由旋转的化学键: 5