2-amino-N-[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 472796
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1(c(nc2c1ncc(C(=O)NCCCN1Cc3c(C1)cccc3)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H24N6O/c1-2-26-18-17(24-20(26)21)10-16(11-23-18)19(27)22-8-5-9-25-12-14-6-3-4-7-15(14)13-25/h3-4,6-7,10-11H,2,5,8-9,12-13H2,1H3,(H2,21,24)(H,22,27)
• InChIKey: NYXPYJCWXNUPFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-N-[3-(1,3-dihydroisoindol-2-yl)propyl]-3-ethylimidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-N-[3-(1,3-dihydro-2H-isoindol-2-yl)propyl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.373274
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8119788
• LogD (pH = 7.4): 0.94560736
• Log P: 1.4737227
• 摩尔折射率: 106.61 cm^3
• 极化性: 40.25379 Å^3
• 极化表面积: 89.07 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: 4
• 质子供体: 2
• Log P: 0.99
• LOG S: -3.51
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 6