N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 383616
• 分子式: C13H16N6O2
• 平均质量: 288.30514
• 单一同位素质量: 288.13347378
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCCc1nc(cc(n1)O)N
• Canonical SMILES: Nc1nc(CCNC(=O)c2n[nH]c3c2CCC3)nc(c1)O
• InChI: InChI=1S/C13H16N6O2/c14-9-6-11(20)17-10(16-9)4-5-15-13(21)12-7-2-1-3-8(7)18-19-12/h6H,1-5H2,(H,15,21)(H,18,19)(H3,14,16,17,20)
• InChIKey: GRHQSQWMWKSKMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.028422
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.0086031
• LogD (pH = 7.4): 1.0089184
• Log P: 1.0089326
• 摩尔折射率: 79.0565 cm^3
• 极化性: 27.94668 Å^3
• 极化表面积: 129.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -1.08
• LOG S: -1.69
• 极化表面积: 129.81 Å^2
• 可自由旋转的化学键: 4