6-cyano-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 353778
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)c2cnc(C#N)cc2)cccn1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C21H18N4O2/c1-14-5-3-6-15(2)19(14)27-21-17(7-4-10-23-21)13-25-20(26)16-8-9-18(11-22)24-12-16/h3-10,12H,13H2,1-2H3,(H,25,26)
• InChIKey: BLMUQMQBYSPMLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyano-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 6-cyano-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}pyridine-3-carboxamide
• 别名: 6-cyano-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}nicotinamide

理论计算性质

JChem

• LogD (pH = 7.4): 3.7002232
• Log P: 3.7002244
• 摩尔折射率: 102.3182 cm^3
• 极化性: 38.495872 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.455844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.700159

Provided by Chembridge

• Log P: 3.18
• LOG S: -4.79
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1