4-cyano-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]benzamide

• ChemBase编号: 446999
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(c(CNC(=O)c2ccc(C#N)cc2)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C22H21N5O/c1-27(14-11-20-6-2-3-12-24-20)21-19(5-4-13-25-21)16-26-22(28)18-9-7-17(15-23)8-10-18/h2-10,12-13H,11,14,16H2,1H3,(H,26,28)
• InChIKey: AVVGECGYTBKJFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]benzamide
• IUPAC传统名: 4-cyano-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]benzamide
• 别名: 4-cyano-N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.466388
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9733948
• LogD (pH = 7.4): 2.9078386
• Log P: 2.9382458
• 摩尔折射率: 109.5854 cm^3
• 极化性: 40.80602 Å^3
• 极化表面积: 81.91 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: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -2.91
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 7