1-(2,6-dimethylpyridin-4-yl)-4-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazine

• ChemBase编号: 528824
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(nc2n(c1)ccc(c2)C)C(=O)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: Cc1nc(C)cc(c1)N1CCN(CC1)C(=O)c1nc2n(c1)ccc(c2)C
• InChI: InChI=1S/C20H23N5O/c1-14-4-5-25-13-18(22-19(25)10-14)20(26)24-8-6-23(7-9-24)17-11-15(2)21-16(3)12-17/h4-5,10-13H,6-9H2,1-3H3
• InChIKey: GVQLNEFCXRFUHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazine
• 别名: 2-{[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]carbonyl}-7-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1760793
• LogD (pH = 7.4): 0.12798773
• Log P: 1.7401212
• 摩尔折射率: 103.0521 cm^3
• 极化性: 37.89091 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.9
• LOG S: -5.31
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2