N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 434327
• 分子式: C14H16N4O
• 平均质量: 256.30304
• 单一同位素质量: 256.13241115
• SMILES: c1(CN(c2nc3[nH]ccc3cc2)C)c(onc1C)C
• Canonical SMILES: CN(c1ccc2c(n1)[nH]cc2)Cc1c(C)noc1C
• InChI: InChI=1S/C14H16N4O/c1-9-12(10(2)19-17-9)8-18(3)13-5-4-11-6-7-15-14(11)16-13/h4-7H,8H2,1-3H3,(H,15,16)
• InChIKey: RHGFKBVNOUDBKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-N-methyl-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 15.499407
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8054324
• LogD (pH = 7.4): 2.3301003
• Log P: 2.3442488
• 摩尔折射率: 75.4781 cm^3
• 极化性: 27.88909 Å^3
• 极化表面积: 57.95 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: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -3.81
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3