4-(5-chloro-2-methoxyphenyl)-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 376488
• 分子式: C20H17ClN4O
• 平均质量: 364.82818
• 单一同位素质量: 364.10908886
• SMILES: c1(c2c(nc(c1)NCc1ncccc1)[nH]cc2)c1c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1c1cc(NCc2ccccn2)nc2c1cc[nH]2)Cl
• InChI: InChI=1S/C20H17ClN4O/c1-26-18-6-5-13(21)10-17(18)16-11-19(25-20-15(16)7-9-23-20)24-12-14-4-2-3-8-22-14/h2-11H,12H2,1H3,(H2,23,24,25)
• InChIKey: UPMSUMOXKDQOGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-chloro-2-methoxyphenyl)-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-(5-chloro-2-methoxyphenyl)-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-(5-chloro-2-methoxyphenyl)-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 15.010849
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6345334
• LogD (pH = 7.4): 3.9644248
• Log P: 3.9709044
• 摩尔折射率: 103.7852 cm^3
• 极化性: 40.98562 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.57
• LOG S: -3.61
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 5