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

• ChemBase编号: 736910
• 分子式: C20H16N6S
• 平均质量: 372.44624
• 单一同位素质量: 372.11571554
• SMILES: c12c(sc(c2)C)ncnc1c1c2c(nc(c1)NCc1ncccc1)[nH]cc2
• Canonical SMILES: Cc1sc2c(c1)c(ncn2)c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C20H16N6S/c1-12-8-16-18(24-11-25-20(16)27-12)15-9-17(26-19-14(15)5-7-22-19)23-10-13-4-2-3-6-21-13/h2-9,11H,10H2,1H3,(H2,22,23,26)
• InChIKey: PNVQDBOVXNCMNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.73
• LOG S: -4.06
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 2
• LogD (pH = 5.5): 3.7827594
• LogD (pH = 7.4): 3.8749125
• Log P: 3.8762186
• 摩尔折射率: 107.1585 cm^3
• 极化性: 42.112003 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
• Acid pKa: 14.828645
• 质子受体: 5