N-methyl-4-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 322082
• 分子式: C14H12N6
• 平均质量: 264.28528
• 单一同位素质量: 264.11234441
• SMILES: c1(c2n(nc1)cccn2)c1c2c(nc(c1)NC)[nH]cc2
• Canonical SMILES: CNc1nc2[nH]ccc2c(c1)c1cnn2c1nccc2
• InChI: InChI=1S/C14H12N6/c1-15-12-7-10(9-3-5-16-13(9)19-12)11-8-18-20-6-2-4-17-14(11)20/h2-8H,1H3,(H2,15,16,19)
• InChIKey: ZKSJNUKESQIWFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: N-methyl-4-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: N-methyl-4-pyrazolo[1,5-a]pyrimidin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.978467
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4920466
• LogD (pH = 7.4): 1.6141673
• Log P: 1.6159853
• 摩尔折射率: 88.2993 cm^3
• 极化性: 29.982801 Å^3
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.53
• LOG S: -2.69
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 2