N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

• ChemBase编号: 587404
• 分子式: C13H16N6O
• 平均质量: 272.30574
• 单一同位素质量: 272.13855916
• SMILES: c12c(N(Cc3n[nH]c(c3)COC)C)ncnc1[nH]cc2
• Canonical SMILES: COCc1[nH]nc(c1)CN(c1ncnc2c1cc[nH]2)C
• InChI: InChI=1S/C13H16N6O/c1-19(6-9-5-10(7-20-2)18-17-9)13-11-3-4-14-12(11)15-8-16-13/h3-5,8H,6-7H2,1-2H3,(H,17,18)(H,14,15,16)
• InChIKey: RSSGAMTUAAKMKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 11.769475
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.364583
• LogD (pH = 7.4): 0.93571913
• Log P: 1.1243677
• 摩尔折射率: 77.7259 cm^3
• 极化性: 28.681732 Å^3
• 极化表面积: 82.72 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: 4
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.0
• 极化表面积: 82.72 Å^2
• 可自由旋转的化学键: 5