{4-[(2-amino-6-chloropyrimidin-4-yl)amino]cyclopent-2-en-1-yl}methanol

• ChemBase编号: 159955
• 分子式: C10H13ClN4O
• 平均质量: 240.68942
• 单一同位素质量: 240.07778874
• SMILES: C1=CC(CC1Nc1nc(nc(c1)Cl)N)CO
• Canonical SMILES: OCC1C=CC(C1)Nc1cc(Cl)nc(n1)N
• InChI: InChI=1S/C10H13ClN4O/c11-8-4-9(15-10(12)14-8)13-7-2-1-6(3-7)5-16/h1-2,4,6-7,16H,3,5H2,(H3,12,13,14,15)
• InChIKey: DKWGUXGAGXYRNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(2-amino-6-chloropyrimidin-4-yl)amino]cyclopent-2-en-1-yl}methanol
• IUPAC传统名: {4-[(2-amino-6-chloropyrimidin-4-yl)amino]cyclopent-2-en-1-yl}methanol
• 别名: cis-(+/-)-4-[(2-Amino-6-chloro-4-pyrimidinyl)amino]-2-cyclopentene-1-methanol; (1R,4S)-rel-4-[(2-Amino-6-chloro-4-pyrimidinyl)amino]-2-cyclopentene-1-methanol

登记号

• CAS号: 122624-73-1
• PubChem SID: 162254090
• PubChem CID: 14503066

理论计算性质

• Acid pKa: 15.384995
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.7317046
• LogD (pH = 7.4): 0.86601555
• Log P: 0.8680349
• 摩尔折射率: 67.5182 cm^3
• 极化性: 23.509233 Å^3
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A603595

Carbovir intermediate.

参考文献

• Vince, R., et al.: J. Med. Chem., 33, 17 (1990)