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

• ChemBase编号: 631974
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: n1(c(nc2c1ncc(C(=O)N1CCN(c3ccncc3)CC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C18H21N7O/c1-2-25-16-15(22-18(25)19)11-13(12-21-16)17(26)24-9-7-23(8-10-24)14-3-5-20-6-4-14/h3-6,11-12H,2,7-10H2,1H3,(H2,19,22)
• InChIKey: FPEJMXQIGJPDAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-6-[4-(pyridin-4-yl)piperazine-1-carbonyl]-3H-imidazo[4,5-b]pyridin-2-amine
• IUPAC传统名: 3-ethyl-6-[4-(pyridin-4-yl)piperazine-1-carbonyl]imidazo[4,5-b]pyridin-2-amine
• 别名: 3-ethyl-6-[(4-pyridin-4-ylpiperazin-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): -0.35487282
• LogD (pH = 7.4): -0.1714281
• Log P: 0.6636615
• 摩尔折射率: 99.8467 cm^3
• 极化性: 37.140564 Å^3
• 极化表面积: 93.17 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: 4
• 质子供体: 1
• Log P: -0.73
• LOG S: -3.2
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 3