3-{1-[(3-{5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl}phenyl)methyl]-6-oxo-1,6-dihydropyridazin-3-yl}benzonitrile

• ChemBase编号: 313244
• 分子式: C29H28N6O2
• 平均质量: 492.57162
• 单一同位素质量: 492.22737417
• SMILES: c1(cccc(c1)c1nn(c(=O)cc1)Cc1cc(ccc1)c1ncc(cn1)OCC1CCN(CC1)C)C#N
• Canonical SMILES: N#Cc1cccc(c1)c1ccc(=O)n(n1)Cc1cccc(c1)c1ncc(cn1)OCC1CCN(CC1)C
• InChI: InChI=1S/C29H28N6O2/c1-34-12-10-21(11-13-34)20-37-26-17-31-29(32-18-26)25-7-3-5-23(15-25)19-35-28(36)9-8-27(33-35)24-6-2-4-22(14-24)16-30/h2-9,14-15,17-18,21H,10-13,19-20H2,1H3
• InChIKey: AHYMHWXQRWRBKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-{5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl}phenyl)methyl]-6-oxo-1,6-dihydropyridazin-3-yl}benzonitrile
• IUPAC传统名: 3-{1-[(3-{5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl}phenyl)methyl]-6-oxopyridazin-3-yl}benzonitrile
• 别名: EMD 1214063

登记号

• CAS号: 1100598-32-0

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.65903765
• LogD (pH = 7.4): 2.2590797
• Log P: 3.9960215
• 摩尔折射率: 154.742 cm^3
• 极化性: 54.76539 Å^3
• 极化表面积: 94.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

药理学性质

• 作用靶点: c-Met

产品相关信息

• 成盐信息: Free Base