2-methoxy-4-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carbonitrile

• ChemBase编号: 852829
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(c(c2c3c(nc(c2)NCCOC)[nH]cc3)ccnc1OC)C#N
• Canonical SMILES: COCCNc1nc2[nH]ccc2c(c1)c1ccnc(c1C#N)OC
• InChI: InChI=1S/C17H17N5O2/c1-23-8-7-19-15-9-13(12-4-5-20-16(12)22-15)11-3-6-21-17(24-2)14(11)10-18/h3-6,9H,7-8H2,1-2H3,(H2,19,20,22)
• InChIKey: KKBKCSMASWGQJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-4-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carbonitrile
• 别名: 2-methoxy-4-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.023576
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6738958
• LogD (pH = 7.4): 1.9591817
• Log P: 1.9644929
• 摩尔折射率: 91.9686 cm^3
• 极化性: 35.73883 Å^3
• 极化表面积: 95.85 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: 5
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.33
• 极化表面积: 95.85 Å^2
• 可自由旋转的化学键: 6