4-[(4-methylpiperazin-1-yl)methyl]-N-(3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide

• ChemBase编号: 4288
• 分子式: C28H29N7O
• 平均质量: 479.57616
• 单一同位素质量: 479.24335858
• SMILES: CN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1cccc(Nc2nccc(n2)c2cnccc2)c1
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1cccc(c1)Nc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C28H29N7O/c1-34-14-16-35(17-15-34)20-21-7-9-22(10-8-21)27(36)31-24-5-2-6-25(18-24)32-28-30-13-11-26(33-28)23-4-3-12-29-19-23/h2-13,18-19H,14-17,20H2,1H3,(H,31,36)(H,30,32,33)
• InChIKey: JHMBUEWQJDGKGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methylpiperazin-1-yl)methyl]-N-(3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide
• IUPAC传统名: 4-[(4-methylpiperazin-1-yl)methyl]-N-(3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide
• 别名: 4-[(4-METHYL-1-PIPERAZINYL)METHYL]-N-[3-[[4-(3-PYRIDINYL)-2-PYRIMIDINYL]AMINO]PHENYL]-BENZAMIDE

登记号

• PubChem SID: 46508207; 160967720
• PubChem CID: 4369496

理论计算性质

JChem

• Acid pKa: 12.265367
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1429738
• LogD (pH = 7.4): 2.9380844
• Log P: 3.8642516
• 摩尔折射率: 143.8881 cm^3
• 极化性: 55.33707 Å^3
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.32
• LOG S: -4.36
• 溶解度: 2.09e-02 g/l

详细说明

DrugBank - DB04739

Drug information: experimental