N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 624007
• 分子式: C13H14N6O
• 平均质量: 270.28986
• 单一同位素质量: 270.1229091
• SMILES: c12nc(oc1ncnc2NCc1n[nH]c2c1CCC2)C
• Canonical SMILES: Cc1oc2c(n1)c(ncn2)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C13H14N6O/c1-7-17-11-12(15-6-16-13(11)20-7)14-5-10-8-3-2-4-9(8)18-19-10/h6H,2-5H2,1H3,(H,18,19)(H,14,15,16)
• InChIKey: UIIIZJIOEWTIHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: 2-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)[1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 14.360269
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8356635
• LogD (pH = 7.4): 0.83602107
• Log P: 0.8360257
• 摩尔折射率: 74.9785 cm^3
• 极化性: 27.204073 Å^3
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.65
• LOG S: -1.72
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 3