tert-butyl N-({2-amino-4-oxo-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}methyl)carbamate

• ChemBase编号: 5125
• 分子式: C12H17N5O3
• 平均质量: 279.29508
• 单一同位素质量: 279.13313943
• SMILES: c1([nH]c(=O)c2c(CNC(=O)OC(C)(C)C)c[nH]c2n1)N
• Canonical SMILES: O=C(OC(C)(C)C)NCc1c[nH]c2c1c(=O)[nH]c(n2)N
• InChI: InChI=1S/C12H17N5O3/c1-12(2,3)20-11(19)15-5-6-4-14-8-7(6)9(18)17-10(13)16-8/h4H,5H2,1-3H3,(H,15,19)(H4,13,14,16,17,18)
• InChIKey: RXVQMCMIOHBKNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-({2-amino-4-oxo-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}methyl)carbamate
• IUPAC传统名: tert-butyl N-({2-amino-4-oxo-3H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}methyl)carbamate
• 别名: tert-butyl [(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]carbamate

登记号

• PubChem SID: 160968555; 99443952
• PubChem CID: 25113137

理论计算性质

JChem

• Acid pKa: 11.031707
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.018834399
• LogD (pH = 7.4): 0.28122196
• Log P: 0.2841026
• 摩尔折射率: 73.5472 cm^3
• 极化性: 26.893982 Å^3
• 极化表面积: 121.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.42
• LOG S: -3.04
• 溶解度: 2.53e-01 g/l

详细说明

DrugBank - DB07481

Drug information: experimental