N-(6-cyanopyridin-3-yl)-4-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)benzamide

• ChemBase编号: 611141
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: C(=O)(Nc1cnc(C#N)cc1)c1ccc(CN(Cc2c(cncc2)C)C)cc1
• Canonical SMILES: N#Cc1ccc(cn1)NC(=O)c1ccc(cc1)CN(Cc1ccncc1C)C
• InChI: InChI=1S/C22H21N5O/c1-16-12-24-10-9-19(16)15-27(2)14-17-3-5-18(6-4-17)22(28)26-21-8-7-20(11-23)25-13-21/h3-10,12-13H,14-15H2,1-2H3,(H,26,28)
• InChIKey: MCMIAQABJDSLSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-cyanopyridin-3-yl)-4-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)benzamide
• IUPAC传统名: N-(6-cyanopyridin-3-yl)-4-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)benzamide
• 别名: N-(6-cyanopyridin-3-yl)-4-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.302383
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5860176
• LogD (pH = 7.4): 2.352536
• Log P: 3.0510235
• 摩尔折射率: 110.8238 cm^3
• 极化性: 41.38289 Å^3
• 极化表面积: 81.91 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: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -2.95
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 6