N-(pyridin-2-ylmethyl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 737882
• 分子式: C19H15N7
• 平均质量: 341.3693
• 单一同位素质量: 341.13889352
• SMILES: c12c(c3c4c(nc(c3)NCc3ncccc3)[nH]cc4)ncnc1[nH]cc2
• Canonical SMILES: c1ccc(nc1)CNc1nc2[nH]ccc2c(c1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C19H15N7/c1-2-6-20-12(3-1)10-23-16-9-15(13-4-7-22-19(13)26-16)17-14-5-8-21-18(14)25-11-24-17/h1-9,11H,10H2,(H,21,24,25)(H2,22,23,26)
• InChIKey: KZBQNNBNJSTJOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-2-ylmethyl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: N-(pyridin-2-ylmethyl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: N-(pyridin-2-ylmethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 13.870389
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9506214
• LogD (pH = 7.4): 2.4413152
• Log P: 2.453095
• 摩尔折射率: 99.8486 cm^3
• 极化性: 39.401955 Å^3
• 极化表面积: 95.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.41
• LOG S: -2.7
• 极化表面积: 95.17 Å^2
• 可自由旋转的化学键: 4