2-N-[4-(diethylamino)butyl]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidine-2,7-diamine

• ChemBase编号: 167301
• 分子式: C23H32N6O2
• 平均质量: 424.53918
• 单一同位素质量: 424.25867429
• SMILES: n1c(nc2c(c1)cc(c(n2)N)c1cc(cc(c1)OC)OC)NCCCCN(CC)CC
• Canonical SMILES: CCN(CCCCNc1ncc2c(n1)nc(c(c2)c1cc(OC)cc(c1)OC)N)CC
• InChI: InChI=1S/C23H32N6O2/c1-5-29(6-2)10-8-7-9-25-23-26-15-17-13-20(21(24)27-22(17)28-23)16-11-18(30-3)14-19(12-16)31-4/h11-15H,5-10H2,1-4H3,(H3,24,25,26,27,28)
• InChIKey: NVRJYYIGIPJQMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-N-[4-(diethylamino)butyl]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidine-2,7-diamine
• IUPAC传统名: 2-N-[4-(diethylamino)butyl]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidine-2,7-diamine
• 别名: N2-[4-(Diethylamino)butyl]-6-(3,5-dimethoxyphenyl)-pyrido[2,3-d]pyrimidine-2,7-diamine

登记号

• CAS号: 862370-79-4
• PubChem SID: 162261434
• PubChem CID: 11407620

理论计算性质

• Acid pKa: 15.170593
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.41976503
• LogD (pH = 7.4): 0.26763943
• Log P: 3.090956
• 摩尔折射率: 128.459 cm^3
• 极化性: 49.019085 Å^3
• 极化表面积: 98.42 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Yellow Solid

详细说明

Toronto Research Chemicals - D443570

Used in the preparation of naphthyridinamines and related ureas as a selective FGFR1 and FGFR3 inhibitor.

参考文献

• Thompson, A. et al.; J. Med. Chem. 48, 4628 (2005)