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

• ChemBase编号: 469405
• 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(c3ncccn3)CC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H20N8O/c1-2-25-14-13(22-16(25)18)10-12(11-21-14)15(26)23-6-8-24(9-7-23)17-19-4-3-5-20-17/h3-5,10-11H,2,6-9H2,1H3,(H2,18,22)
• InChIKey: PVFBFVGSAZXUEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-6-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-3H-imidazo[4,5-b]pyridin-2-amine
• IUPAC传统名: 3-ethyl-6-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]imidazo[4,5-b]pyridin-2-amine
• 别名: 3-ethyl-6-[(4-pyrimidin-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): 0.5988865
• LogD (pH = 7.4): 0.6361144
• Log P: 0.63660955
• 摩尔折射率: 98.6139 cm^3
• 极化性: 36.274334 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: -0.31
• LOG S: -3.2
• 极化表面积: 106.06 Å^2
• 可自由旋转的化学键: 3