N2-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}-N4-[2-(propane-2-sulfonyl)phenyl]-1,3,5-triazine-2,4-diamine

• ChemBase编号: 313159
• 分子式: C29H40N8O3S
• 平均质量: 580.7447
• 单一同位素质量: 580.29440818
• SMILES: c1(cc(ccc1Nc1nc(ncn1)Nc1ccccc1S(=O)(=O)C(C)C)N1CCC(CC1)N1CCN(CC1)C)OC
• Canonical SMILES: COc1cc(ccc1Nc1ncnc(n1)Nc1ccccc1S(=O)(=O)C(C)C)N1CCC(CC1)N1CCN(CC1)C
• InChI: InChI=1S/C29H40N8O3S/c1-21(2)41(38,39)27-8-6-5-7-25(27)33-29-31-20-30-28(34-29)32-24-10-9-23(19-26(24)40-4)36-13-11-22(12-14-36)37-17-15-35(3)16-18-37/h5-10,19-22H,11-18H2,1-4H3,(H2,30,31,32,33,34)
• InChIKey: MGGBYMDAPCCKCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}-N4-[2-(propane-2-sulfonyl)phenyl]-1,3,5-triazine-2,4-diamine
• IUPAC传统名: N2-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}-N4-[2-(propane-2-sulfonyl)phenyl]-1,3,5-triazine-2,4-diamine
• 别名: ASP3026

登记号

• CAS号: 1097917-15-1

理论计算性质

• Acid pKa: 9.601583
• 质子受体: 11
• 质子供体: 2
• LogD (pH = 5.5): 0.65394825
• LogD (pH = 7.4): 2.2889068
• Log P: 3.4494274
• 摩尔折射率: 164.784 cm^3
• 极化性: 62.45011 Å^3
• 极化表面积: 115.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

药理学性质

• 作用靶点: ALK

产品相关信息

• 成盐信息: Free Base