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

• ChemBase编号: 545288
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(c(CNC(=O)c2c(C#N)cccc2)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: N#Cc1ccccc1C(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C22H21N5O/c1-27(14-11-19-9-4-5-12-24-19)21-18(8-6-13-25-21)16-26-22(28)20-10-3-2-7-17(20)15-23/h2-10,12-13H,11,14,16H2,1H3,(H,26,28)
• InChIKey: CTGVMAXTPYKIOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.597517
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9733949
• LogD (pH = 7.4): 2.9078383
• Log P: 2.9382458
• 摩尔折射率: 109.5854 cm^3
• 极化性: 40.808598 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: 1.95
• LOG S: -2.54
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 7