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

• ChemBase编号: 327330
• 分子式: C27H37N5O
• 平均质量: 447.61558
• 单一同位素质量: 447.29981083
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(CC1N(C)CCCC1)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C)CC1CCCCN1C
• InChI: InChI=1S/C27H37N5O/c1-21-11-10-17-32-24(20-29(2)19-23-14-8-9-16-30(23)3)25(28-26(21)32)27(33)31(4)18-15-22-12-6-5-7-13-22/h5-7,10-13,17,23H,8-9,14-16,18-20H2,1-4H3
• InChIKey: WNFUQIXQHLVNIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,8-dimethyl-3-({methyl[(1-methylpiperidin-2-yl)methyl]amino}methyl)-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N,8-dimethyl-3-({methyl[(1-methylpiperidin-2-yl)methyl]amino}methyl)-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N,8-dimethyl-3-({methyl[(1-methyl-2-piperidinyl)methyl]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): 0.39098758
• LogD (pH = 7.4): 1.9419367
• Log P: 3.7601235
• 摩尔折射率: 137.0965 cm^3
• 极化性: 51.92259 Å^3
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.95
• LOG S: -3.45
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 8