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

• ChemBase编号: 576931
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(nc2n(c1)ccc(c2)C)C(=O)N1CCN(c2cc(ncc2)C)CC1
• Canonical SMILES: Cc1nccc(c1)N1CCN(CC1)C(=O)c1nc2n(c1)ccc(c2)C
• InChI: InChI=1S/C19H21N5O/c1-14-4-6-24-13-17(21-18(24)11-14)19(25)23-9-7-22(8-10-23)16-3-5-20-15(2)12-16/h3-6,11-13H,7-10H2,1-2H3
• InChIKey: HEWLKSNVXGGQIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(2-methylpyridin-4-yl)piperazine
• IUPAC传统名: 1-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(2-methylpyridin-4-yl)piperazine
• 别名: 7-methyl-2-{[4-(2-methyl-4-pyridinyl)-1-piperazinyl]carbonyl}imidazo[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): 0.1560614
• LogD (pH = 7.4): 0.35782906
• Log P: 1.608751
• 摩尔折射率: 98.4606 cm^3
• 极化性: 36.126793 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: 1.4
• LOG S: -4.73
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2