5-bromo-2-N-{4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}-4-N-phenylpyrimidine-2,4-diamine

• ChemBase编号: 5145
• 分子式: C21H24BrN5O2
• 平均质量: 458.35156
• 单一同位素质量: 457.11133703
• SMILES: C(Oc1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1)Br)[C@H](CN(C)C)O
• Canonical SMILES: CN(C[C@@H](COc1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1)Br)O)C
• InChI: InChI=1S/C21H24BrN5O2/c1-27(2)13-17(28)14-29-18-10-8-16(9-11-18)25-21-23-12-19(22)20(26-21)24-15-6-4-3-5-7-15/h3-12,17,28H,13-14H2,1-2H3,(H2,23,24,25,26)/t17-/m0/s1
• InChIKey: MEIJADBULOETOV-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 5-bromo-2-N-{4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}-4-N-phenylpyrimidine-2,4-diamine
• IUPAC传统名: 5-bromo-2-N-{4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}-4-N-phenylpyrimidine-2,4-diamine
• 别名: (2S)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENOXY}-3-(DIMETHYLAMINO)PROPAN-2-OL

登记号

• PubChem SID: 160968575; 99443972
• PubChem CID: 445958

理论计算性质

JChem

• Acid pKa: 13.6266985
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.1551131
• LogD (pH = 7.4): 2.8846688
• Log P: 4.2022214
• 摩尔折射率: 118.0218 cm^3
• 极化性: 44.77229 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: 3.83
• LOG S: -4.12
• 溶解度: 3.50e-02 g/l

详细说明

DrugBank - DB07501

Drug information: experimental