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

• ChemBase编号: 369089
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: n1(c(nc2c1ncc(C(=O)N1CCN(c3nccnc3)CC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C17H20N8O/c1-2-25-15-13(22-17(25)18)9-12(10-21-15)16(26)24-7-5-23(6-8-24)14-11-19-3-4-20-14/h3-4,9-11H,2,5-8H2,1H3,(H2,18,22)
• InChIKey: MOXJSOQJQVQSMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.004735289
• LogD (pH = 7.4): 0.039976854
• Log P: 0.040446587
• 摩尔折射率: 98.0033 cm^3
• 极化性: 36.271126 Å^3
• 极化表面积: 106.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.24
• LOG S: -3.2
• 极化表面积: 106.06 Å^2
• 可自由旋转的化学键: 3