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

• ChemBase编号: 778893
• 分子式: C26H32N6O
• 平均质量: 444.57188
• 单一同位素质量: 444.26375967
• SMILES: c1(nc2n(c1CNC(CCn1nccc1)C)cccc2C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CC(CCn1cccn1)NCc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C26H32N6O/c1-20-9-7-16-32-23(19-27-21(2)12-18-31-15-8-14-28-31)24(29-25(20)32)26(33)30(3)17-13-22-10-5-4-6-11-22/h4-11,14-16,21,27H,12-13,17-19H2,1-3H3
• InChIKey: YTYSTXXHJUMOIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,8-dimethyl-N-(2-phenylethyl)-3-({[4-(1H-pyrazol-1-yl)butan-2-yl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N,8-dimethyl-N-(2-phenylethyl)-3-({[4-(pyrazol-1-yl)butan-2-yl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N,8-dimethyl-3-({[1-methyl-3-(1H-pyrazol-1-yl)propyl]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: 1
• LogD (pH = 5.5): 0.1691068
• LogD (pH = 7.4): 1.7123704
• Log P: 3.1544135
• 摩尔折射率: 144.2471 cm^3
• 极化性: 50.066715 Å^3
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.89
• LOG S: -5.7
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 10