4-N-{4-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}-6-N-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine

• ChemBase编号: 4707
• 分子式: C22H23F4N5O2
• 平均质量: 465.4439328
• 单一同位素质量: 465.17878788
• SMILES: c1(cc(ncn1)Nc1ccc(cc1)OC[C@@H](CN(C)C)O)Nc1c(ccc(c1)C(F)(F)F)F
• Canonical SMILES: CN(C[C@H](COc1ccc(cc1)Nc1ncnc(c1)Nc1cc(ccc1F)C(F)(F)F)O)C
• InChI: InChI=1S/C22H23F4N5O2/c1-31(2)11-16(32)12-33-17-6-4-15(5-7-17)29-20-10-21(28-13-27-20)30-19-9-14(22(24,25)26)3-8-18(19)23/h3-10,13,16,32H,11-12H2,1-2H3,(H2,27,28,29,30)/t16-/m1/s1
• InChIKey: OSCWQKTUILTARV-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: 4-N-{4-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}-6-N-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
• IUPAC传统名: 4-N-{4-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}-6-N-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
• 别名: (2R)-1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN-2-OL

登记号

• PubChem SID: 99443525; 160968139
• PubChem CID: 448994

理论计算性质

JChem

• Acid pKa: 13.223986
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.2126508
• LogD (pH = 7.4): 3.050472
• Log P: 4.369691
• 摩尔折射率: 116.9566 cm^3
• 极化性: 42.832596 Å^3
• 极化表面积: 82.54 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.73
• LOG S: -4.26
• 溶解度: 2.55e-02 g/l

详细说明

DrugBank - DB07054

Drug information: experimental