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

• ChemBase编号: 504130
• 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)NCc1cnccc1)[nH]cc2
• Canonical SMILES: c1ccc(cn1)CNc1cc(c2c(n1)[nH]cc2)c1ncnc2c1scc2
• InChI: InChI=1S/C19H14N6S/c1-2-12(9-20-5-1)10-22-16-8-14(13-3-6-21-19(13)25-16)17-18-15(4-7-26-18)23-11-24-17/h1-9,11H,10H2,(H2,21,22,25)
• InChIKey: BTXUDWFDSJUGRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-ylmethyl)-4-{thieno[3,2-d]pyrimidin-4-yl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: N-(pyridin-3-ylmethyl)-4-{thieno[3,2-d]pyrimidin-4-yl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: N-(pyridin-3-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: 14.817611
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.038891
• LogD (pH = 7.4): 3.1655076
• Log P: 3.1672742
• 摩尔折射率: 102.2998 cm^3
• 极化性: 41.034683 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