2-[(5-chloro-2-{[2-methoxy-4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)amino]-N-methylbenzamide

• ChemBase编号: 5107
• 分子式: C23H25ClN6O3
• 平均质量: 468.936
• 单一同位素质量: 468.16766637
• SMILES: C1COCCN1c1cc(OC)c(cc1)Nc1nc(c(cn1)Cl)Nc1ccccc1C(=O)NC
• Canonical SMILES: CNC(=O)c1ccccc1Nc1nc(ncc1Cl)Nc1ccc(cc1OC)N1CCOCC1
• InChI: InChI=1S/C23H25ClN6O3/c1-25-22(31)16-5-3-4-6-18(16)27-21-17(24)14-26-23(29-21)28-19-8-7-15(13-20(19)32-2)30-9-11-33-12-10-30/h3-8,13-14H,9-12H2,1-2H3,(H,25,31)(H2,26,27,28,29)
• InChIKey: UYJNQQDJUOUFQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-chloro-2-{[2-methoxy-4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)amino]-N-methylbenzamide
• IUPAC传统名: 2-[(5-chloro-2-{[2-methoxy-4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)amino]-N-methylbenzamide
• 别名: 2-({5-CHLORO-2-[(2-METHOXY-4-MORPHOLIN-4-YLPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)-N-METHYLBENZAMIDE; NVP-TAE226

登记号

• CAS号: 761437-28-9
• PubChem SID: 160968537; 99443931
• PubChem CID: 9934347

理论计算性质

JChem

• Acid pKa: 12.788004
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 4.899531
• LogD (pH = 7.4): 4.912889
• Log P: 4.9130635
• 摩尔折射率: 128.7004 cm^3
• 极化性: 47.60063 Å^3
• 极化表面积: 100.64 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: 3.93
• LOG S: -4.35
• 溶解度: 2.11e-02 g/l

分子性质

药理学性质

• 作用靶点: FAK

产品相关信息

• 成盐信息: Free Base

详细说明

DrugBank - DB07460

Drug information: experimental