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

• ChemBase编号: 5386
• 分子式: C21H23Cl2N5O2
• 平均质量: 448.34562
• 单一同位素质量: 447.12288036
• SMILES: C(Oc1ccc(cc1)Nc1nccc(n1)Nc1c(ccc(c1)Cl)Cl)[C@@H](CN(C)C)O
• Canonical SMILES: CN(C[C@H](COc1ccc(cc1)Nc1nccc(n1)Nc1cc(Cl)ccc1Cl)O)C
• InChI: InChI=1S/C21H23Cl2N5O2/c1-28(2)12-16(29)13-30-17-6-4-15(5-7-17)25-21-24-10-9-20(27-21)26-19-11-14(22)3-8-18(19)23/h3-11,16,29H,12-13H2,1-2H3,(H2,24,25,26,27)/t16-/m1/s1
• InChIKey: GNLAGGCSJGJECE-MRXNPFEDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 99444221; 160968815
• PubChem CID: 445952

理论计算性质

JChem

• Acid pKa: 13.611955
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.4732373
• LogD (pH = 7.4): 3.3221226
• Log P: 4.641558
• 摩尔折射率: 120.0086 cm^3
• 极化性: 45.790108 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: 4.38
• LOG S: -4.35
• 溶解度: 2.00e-02 g/l

详细说明

DrugBank - DB07750

Drug information: experimental