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

• ChemBase编号: 375393
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(c2c(nc(c1)NCc1cnccc1)[nH]cc2)c1c(ccc(c1)CCN)OC
• Canonical SMILES: NCCc1ccc(c(c1)c1cc(NCc2cccnc2)nc2c1cc[nH]2)OC
• InChI: InChI=1S/C22H23N5O/c1-28-20-5-4-15(6-8-23)11-19(20)18-12-21(27-22-17(18)7-10-25-22)26-14-16-3-2-9-24-13-16/h2-5,7,9-13H,6,8,14,23H2,1H3,(H2,25,26,27)
• InChIKey: OBEOMOCESGPMCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.013172
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.7573072
• LogD (pH = 7.4): 0.37271273
• Log P: 2.6998174
• 摩尔折射率: 112.731 cm^3
• 极化性: 44.306335 Å^3
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.15
• LOG S: -1.45
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 7