7-amino-2-tert-butyl-4-{[2-(1H-imidazol-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 4695
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: n1c2c(cc(C(=O)N)c1N)c(nc(C(C)(C)C)n2)NCCc1c[nH]cn1
• Canonical SMILES: NC(=O)c1cc2c(NCCc3c[nH]cn3)nc(nc2nc1N)C(C)(C)C
• InChI: InChI=1S/C17H22N8O/c1-17(2,3)16-24-14(21-5-4-9-7-20-8-22-9)11-6-10(13(19)26)12(18)23-15(11)25-16/h6-8H,4-5H2,1-3H3,(H2,19,26)(H,20,22)(H3,18,21,23,24,25)
• InChIKey: XESUNWBIAADLPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-amino-2-tert-butyl-4-{[2-(1H-imidazol-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 7-amino-2-tert-butyl-4-{[2-(1H-imidazol-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidine-6-carboxamide
• 别名: 7-amino-2-tert-butyl-4-{[2-(1H-imidazol-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidine-6-carboxamide

登记号

• PubChem SID: 160968127; 99443513
• PubChem CID: 25023706

理论计算性质

JChem

• Acid pKa: 13.581851
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 1.2675793
• LogD (pH = 7.4): 2.1435654
• Log P: 2.218262
• 摩尔折射率: 102.8874 cm^3
• 极化性: 36.922146 Å^3
• 极化表面积: 148.49 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: 2.09
• LOG S: -3.88
• 溶解度: 4.66e-02 g/l

详细说明

DrugBank - DB07042

Drug information: experimental