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

• ChemBase编号: 5397
• 分子式: C21H23F2N5O2
• 平均质量: 415.4364264
• 单一同位素质量: 415.18198144
• SMILES: c1c(ccc(c1)OC[C@@H](CN(C)C)O)Nc1cc(ncn1)Nc1c(cccc1F)F
• Canonical SMILES: O[C@H](CN(C)C)COc1ccc(cc1)Nc1ncnc(c1)Nc1c(F)cccc1F
• InChI: InChI=1S/C21H23F2N5O2/c1-28(2)11-15(29)12-30-16-8-6-14(7-9-16)26-19-10-20(25-13-24-19)27-21-17(22)4-3-5-18(21)23/h3-10,13,15,29H,11-12H2,1-2H3,(H2,24,25,26,27)/t15-/m1/s1
• InChIKey: ZVSBKYYVBCKDBO-OAHLLOKOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 99444232; 160968826
• PubChem CID: 445951

理论计算性质

JChem

• Acid pKa: 11.326036
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.49967256
• LogD (pH = 7.4): 2.3156567
• Log P: 3.6345444
• 摩尔折射率: 111.1993 cm^3
• 极化性: 41.399933 Å^3
• 极化表面积: 82.54 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.45
• LOG S: -4.06
• 溶解度: 3.61e-02 g/l

详细说明

DrugBank - DB07761

Drug information: experimental