3-ethyl-6-[4-(4-methoxybutyl)piperazine-1-carbonyl]-3H-imidazo[4,5-b]pyridin-2-amine

• ChemBase编号: 709919
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: n1(c(nc2c1ncc(C(=O)N1CCN(CC1)CCCCOC)c2)N)CC
• Canonical SMILES: COCCCCN1CCN(CC1)C(=O)c1cnc2c(c1)nc(n2CC)N
• InChI: InChI=1S/C18H28N6O2/c1-3-24-16-15(21-18(24)19)12-14(13-20-16)17(25)23-9-7-22(8-10-23)6-4-5-11-26-2/h12-13H,3-11H2,1-2H3,(H2,19,21)
• InChIKey: IUQIXYIEAXRRTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-6-[4-(4-methoxybutyl)piperazine-1-carbonyl]-3H-imidazo[4,5-b]pyridin-2-amine
• IUPAC传统名: 3-ethyl-6-[4-(4-methoxybutyl)piperazine-1-carbonyl]imidazo[4,5-b]pyridin-2-amine
• 别名: 3-ethyl-6-{[4-(4-methoxybutyl)piperazin-1-yl]carbonyl}-3H-imidazo[4,5-b]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2611471
• LogD (pH = 7.4): 0.2852952
• Log P: 0.5205606
• 摩尔折射率: 102.0586 cm^3
• 极化性: 38.73663 Å^3
• 极化表面积: 89.51 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: 5
• 质子供体: 1
• Log P: -0.5
• LOG S: -3.07
• 极化表面积: 89.51 Å^2
• 可自由旋转的化学键: 7