N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-[(4-methylpiperidin-1-yl)methyl]furan-2-carboxamide

• ChemBase编号: 425974
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1oc(cc1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1ccc(o1)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C19H26N4O2/c1-14-7-10-22(11-8-14)13-15-5-6-16(25-15)19(24)21-18-12-20-17-4-2-3-9-23(17)18/h5-6,12,14H,2-4,7-11,13H2,1H3,(H,21,24)
• InChIKey: FXMRTLDYSWGISF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-[(4-methylpiperidin-1-yl)methyl]furan-2-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-[(4-methylpiperidin-1-yl)methyl]furan-2-carboxamide
• 别名: 5-[(4-methylpiperidin-1-yl)methyl]-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-2-furamide

理论计算性质

JChem

• Acid pKa: 11.371464
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.93191916
• LogD (pH = 7.4): 1.4453449
• Log P: 2.113294
• 摩尔折射率: 98.135 cm^3
• 极化性: 36.798046 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.92
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 4