N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N,3-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 516424
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: c12c(N(Cc3n[nH]c4c3CCCCC4)C)ncnc1onc2C
• Canonical SMILES: CN(c1ncnc2c1c(C)no2)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C16H20N6O/c1-10-14-15(17-9-18-16(14)23-21-10)22(2)8-13-11-6-4-3-5-7-12(11)19-20-13/h9H,3-8H2,1-2H3,(H,19,20)
• InChIKey: RGROHRRTIXDNOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N,3-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N,3-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N,3-dimethylisoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.421458
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.401844
• LogD (pH = 7.4): 2.405491
• Log P: 2.4055378
• 摩尔折射率: 89.6707 cm^3
• 极化性: 32.70926 Å^3
• 极化表面积: 83.73 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: 1
• Log P: 2.68
• LOG S: -4.32
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 3