N-{4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}-4-{2-methylimidazo[1,2-a]pyridin-3-yl}pyrimidin-2-amine

• ChemBase编号: 5521
• 分子式: C23H26N6O2
• 平均质量: 418.49154
• 单一同位素质量: 418.2117241
• SMILES: Cc1nc2ccccn2c1c1ccnc(n1)Nc1ccc(cc1)OC[C@@H](O)CN(C)C
• Canonical SMILES: CN(C[C@@H](COc1ccc(cc1)Nc1nccc(n1)c1c(C)nc2n1cccc2)O)C
• InChI: InChI=1S/C23H26N6O2/c1-16-22(29-13-5-4-6-21(29)25-16)20-11-12-24-23(27-20)26-17-7-9-19(10-8-17)31-15-18(30)14-28(2)3/h4-13,18,30H,14-15H2,1-3H3,(H,24,26,27)/t18-/m0/s1
• InChIKey: VCPXSBULBDYRLT-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}-4-{2-methylimidazo[1,2-a]pyridin-3-yl}pyrimidin-2-amine
• IUPAC传统名: N-{4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}-4-{2-methylimidazo[1,2-a]pyridin-3-yl}pyrimidin-2-amine
• 别名: 1-(DIMETHYLAMINO)-3-(4-{{4-(2-METHYLIMIDAZO[1,2-A]PYRIDIN-3-YL)PYRIMIDIN-2-YL]AMINO}PHENOXY)PROPAN-2-OL

登记号

• PubChem SID: 160968949; 99444360
• PubChem CID: 447653

理论计算性质

JChem

• Acid pKa: 13.5370865
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.9966132
• LogD (pH = 7.4): 0.94842315
• Log P: 2.2698362
• 摩尔折射率: 120.7109 cm^3
• 极化性: 46.969772 Å^3
• 极化表面积: 87.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.09
• LOG S: -4.1
• 溶解度: 3.30e-02 g/l

详细说明

DrugBank - DB07889

Drug information: experimental