N,8-dimethyl-3-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 580164
• 分子式: C26H32N6O
• 平均质量: 444.57188
• 单一同位素质量: 444.26375967
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(CCc1cn(nc1)C)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: Cn1ncc(c1)CCN(Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C)C
• InChI: InChI=1S/C26H32N6O/c1-20-9-8-14-32-23(19-29(2)15-12-22-17-27-31(4)18-22)24(28-25(20)32)26(33)30(3)16-13-21-10-6-5-7-11-21/h5-11,14,17-18H,12-13,15-16,19H2,1-4H3
• InChIKey: KXHKNLUJXTXTLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,8-dimethyl-3-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N,8-dimethyl-3-({methyl[2-(1-methylpyrazol-4-yl)ethyl]amino}methyl)-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N,8-dimethyl-3-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7245635
• LogD (pH = 7.4): 2.4963307
• Log P: 3.27234
• 摩尔折射率: 145.5362 cm^3
• 极化性: 49.98718 Å^3
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.43
• LOG S: -4.99
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 9