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

• ChemBase编号: 553494
• 分子式: C19H14N6S
• 平均质量: 358.41966
• 单一同位素质量: 358.10006548
• SMILES: c1(c2c3sccc3ncn2)c2c(nc(c1)NCc1ncccc1)[nH]cc2
• Canonical SMILES: c1ccc(nc1)CNc1nc2[nH]ccc2c(c1)c1ncnc2c1scc2
• InChI: InChI=1S/C19H14N6S/c1-2-6-20-12(3-1)10-22-16-9-14(13-4-7-21-19(13)25-16)17-18-15(5-8-26-18)23-11-24-17/h1-9,11H,10H2,(H2,21,22,25)
• InChIKey: BGIDWFIBWVRJKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.817203
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1899953
• LogD (pH = 7.4): 3.2479594
• Log P: 3.2487462
• 摩尔折射率: 101.7776 cm^3
• 极化性: 41.035526 Å^3
• 极化表面积: 79.38 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: 2
• Log P: 2.99
• LOG S: -4.18
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 4