1-cyclopentyl-N-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-6-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazole-4-carboxamide

• ChemBase编号: 313046
• 分子式: C32H37N5O3
• 平均质量: 539.66788
• 单一同位素质量: 539.28964007
• SMILES: c12c(c(cc(c1)c1ccc(cc1)CN1CCOCC1)C(=O)NCc1c(=O)[nH]c(cc1C)C)cnn2C1CCCC1
• Canonical SMILES: O=C(c1cc(cc2c1cnn2C1CCCC1)c1ccc(cc1)CN1CCOCC1)NCc1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C32H37N5O3/c1-21-15-22(2)35-32(39)28(21)18-33-31(38)27-16-25(17-30-29(27)19-34-37(30)26-5-3-4-6-26)24-9-7-23(8-10-24)20-36-11-13-40-14-12-36/h7-10,15-17,19,26H,3-6,11-14,18,20H2,1-2H3,(H,33,38)(H,35,39)
• InChIKey: ZOIBZSZLMJDVDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-6-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazole-4-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[4-(morpholin-4-ylmethyl)phenyl]indazole-4-carboxamide
• 别名: EPZ005687

登记号

• CAS号: 1396772-26-1

理论计算性质

• Acid pKa: 11.635771
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5490557
• LogD (pH = 7.4): 3.075567
• Log P: 3.314776
• 摩尔折射率: 170.4477 cm^3
• 极化性: 62.273617 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

药理学性质

• 作用靶点: Histone Methyltransferase

产品相关信息

• 成盐信息: Free Base