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

• ChemBase编号: 600562
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: n1[nH]c(c(c1C)CCCNc1c2c(onc2C)ncn1)C
• Canonical SMILES: Cc1[nH]nc(c1CCCNc1ncnc2c1c(C)no2)C
• InChI: InChI=1S/C14H18N6O/c1-8-11(9(2)19-18-8)5-4-6-15-13-12-10(3)20-21-14(12)17-7-16-13/h7H,4-6H2,1-3H3,(H,18,19)(H,15,16,17)
• InChIKey: DFROIDPLMCLQRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.390076
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0833892
• LogD (pH = 7.4): 1.0919355
• Log P: 1.0920451
• 摩尔折射率: 82.9406 cm^3
• 极化性: 29.683681 Å^3
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.6
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 5