2-methyl-1-(5-{6-[(pyridin-4-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}thiophen-2-yl)propan-1-one

• ChemBase编号: 443176
• 分子式: C21H20N4OS
• 平均质量: 376.4747
• 单一同位素质量: 376.13578228
• SMILES: c1(sc(cc1)C(=O)C(C)C)c1c2c(nc(c1)NCc1ccncc1)[nH]cc2
• Canonical SMILES: CC(C(=O)c1ccc(s1)c1cc(NCc2ccncc2)nc2c1cc[nH]2)C
• InChI: InChI=1S/C21H20N4OS/c1-13(2)20(26)18-4-3-17(27-18)16-11-19(25-21-15(16)7-10-23-21)24-12-14-5-8-22-9-6-14/h3-11,13H,12H2,1-2H3,(H2,23,24,25)
• InChIKey: DCEZFEYDVQLART-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-(5-{6-[(pyridin-4-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}thiophen-2-yl)propan-1-one
• IUPAC传统名: 2-methyl-1-(5-{6-[(pyridin-4-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}thiophen-2-yl)propan-1-one
• 别名: 2-methyl-1-(5-{6-[(pyridin-4-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-2-thienyl)propan-1-one

理论计算性质

JChem

• Acid pKa: 14.901535
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.889449
• LogD (pH = 7.4): 4.149835
• Log P: 4.153816
• 摩尔折射率: 109.3176 cm^3
• 极化性: 42.705467 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.31
• LOG S: -3.47
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6