N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 489819
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: c12c(onc2C)ncnc1NCCCn1c(C2CC2)ccn1
• Canonical SMILES: Cc1noc2c1c(NCCCn1nccc1C1CC1)ncn2
• InChI: InChI=1S/C15H18N6O/c1-10-13-14(17-9-18-15(13)22-20-10)16-6-2-8-21-12(5-7-19-21)11-3-4-11/h5,7,9,11H,2-4,6,8H2,1H3,(H,16,17,18)
• InChIKey: MYSGAYWRFAFOFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-3-methylisoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.653595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.90691084
• LogD (pH = 7.4): 0.91203225
• Log P: 0.91209793
• 摩尔折射率: 95.7443 cm^3
• 极化性: 30.873863 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.9
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 6