4-{[methyl({[2-(methylamino)pyrimidin-5-yl]methyl})amino]methyl}-N-(pyridin-4-yl)benzamide

• ChemBase编号: 748723
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: C(=O)(Nc1ccncc1)c1ccc(CN(Cc2cnc(nc2)NC)C)cc1
• Canonical SMILES: CNc1ncc(cn1)CN(Cc1ccc(cc1)C(=O)Nc1ccncc1)C
• InChI: InChI=1S/C20H22N6O/c1-21-20-23-11-16(12-24-20)14-26(2)13-15-3-5-17(6-4-15)19(27)25-18-7-9-22-10-8-18/h3-12H,13-14H2,1-2H3,(H,21,23,24)(H,22,25,27)
• InChIKey: SGCVTVBLFQBNAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[methyl({[2-(methylamino)pyrimidin-5-yl]methyl})amino]methyl}-N-(pyridin-4-yl)benzamide
• IUPAC传统名: 4-{[methyl({[2-(methylamino)pyrimidin-5-yl]methyl})amino]methyl}-N-(pyridin-4-yl)benzamide
• 别名: 4-[(methyl{[2-(methylamino)pyrimidin-5-yl]methyl}amino)methyl]-N-pyridin-4-ylbenzamide

理论计算性质

JChem

• Acid pKa: 13.12196
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5344221
• LogD (pH = 7.4): 1.3949565
• Log P: 1.7413819
• 摩尔折射率: 109.394 cm^3
• 极化性: 39.865475 Å^3
• 极化表面积: 83.04 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: 5
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.5
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 7