3-(5-chloro-2-methoxyphenyl)-1-(6-{[(2S)-1-(dimethylamino)propan-2-yl]oxy}pyrazin-2-yl)urea

• ChemBase编号: 4879
• 分子式: C17H22ClN5O3
• 平均质量: 379.84128
• 单一同位素质量: 379.14111727
• SMILES: N(c1cc(ccc1OC)Cl)C(=O)Nc1nc(cnc1)O[C@H](CN(C)C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)Nc1cncc(n1)O[C@H](CN(C)C)C)Cl
• InChI: InChI=1S/C17H22ClN5O3/c1-11(10-23(2)3)26-16-9-19-8-15(21-16)22-17(24)20-13-7-12(18)5-6-14(13)25-4/h5-9,11H,10H2,1-4H3,(H2,20,21,22,24)/t11-/m0/s1
• InChIKey: GIAYFZLMPSVQDV-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-chloro-2-methoxyphenyl)-1-(6-{[(2S)-1-(dimethylamino)propan-2-yl]oxy}pyrazin-2-yl)urea
• IUPAC传统名: 3-(5-chloro-2-methoxyphenyl)-1-(6-{[(2S)-1-(dimethylamino)propan-2-yl]oxy}pyrazin-2-yl)urea
• 别名: 1-(5-CHLORO-2-METHOXYPHENYL)-3-{6-[2-(DIMETHYLAMINO)-1-METHYLETHOXY]PYRAZIN-2-YL}UREA

登记号

• PubChem SID: 99443699; 160968311
• PubChem CID: 23657800

理论计算性质

JChem

• Acid pKa: 10.307004
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.48148304
• LogD (pH = 7.4): 1.198589
• Log P: 2.4031808
• 摩尔折射率: 102.5351 cm^3
• 极化性: 38.1512 Å^3
• 极化表面积: 88.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.16
• LOG S: -4.36
• 溶解度: 1.66e-02 g/l

详细说明

DrugBank - DB07228

Drug information: experimental