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

• ChemBase编号: 369400
• 分子式: C13H14N6O
• 平均质量: 270.28986
• 单一同位素质量: 270.1229091
• SMILES: n1[nH]c2c(c1CNc1c3c(onc3C)ncn1)CCC2
• Canonical SMILES: Cc1noc2c1c(ncn2)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C13H14N6O/c1-7-11-12(15-6-16-13(11)20-19-7)14-5-10-8-3-2-4-9(8)17-18-10/h6H,2-5H2,1H3,(H,17,18)(H,14,15,16)
• InChIKey: HMQMRYOCLKDLLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.01136
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8765397
• LogD (pH = 7.4): 0.8810767
• Log P: 0.8811348
• 摩尔折射率: 76.2339 cm^3
• 极化性: 27.205925 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: 1.16
• LOG S: -2.71
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 3