N-{4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl}-5-fluoro-4-[2-methyl-1-(propan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-amine

• ChemBase编号: 5566
• 分子式: C24H30FN7O
• 平均质量: 451.5397032
• 单一同位素质量: 451.24958684
• SMILES: CC(C)n1c(C)ncc1c1nc(Nc2ccc(cc2)C(=O)N2CC[C@@H](C2)N(C)C)ncc1F
• Canonical SMILES: CN([C@H]1CCN(C1)C(=O)c1ccc(cc1)Nc1ncc(c(n1)c1cnc(n1C(C)C)C)F)C
• InChI: InChI=1S/C24H30FN7O/c1-15(2)32-16(3)26-13-21(32)22-20(25)12-27-24(29-22)28-18-8-6-17(7-9-18)23(33)31-11-10-19(14-31)30(4)5/h6-9,12-13,15,19H,10-11,14H2,1-5H3,(H,27,28,29)/t19-/m0/s1
• InChIKey: BACSZMCLZIDTIO-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl}-5-fluoro-4-[2-methyl-1-(propan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-amine
• IUPAC传统名: N-{4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl}-5-fluoro-4-(3-isopropyl-2-methylimidazol-4-yl)pyrimidin-2-amine
• 别名: N-(4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]carbonyl}phenyl)-5-fluoro-4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-amine

登记号

• PubChem SID: 99444407; 160968994
• PubChem CID: 16113377

理论计算性质

JChem

• Acid pKa: 12.757542
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0791202
• LogD (pH = 7.4): 1.0895388
• Log P: 2.5307186
• 摩尔折射率: 126.9297 cm^3
• 极化性: 48.578823 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.23
• LOG S: -3.67
• 溶解度: 9.62e-02 g/l

详细说明

DrugBank - DB07936

Drug information: experimental