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

• ChemBase编号: 652310
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(CCC1CCOCC1)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C)CCC1CCOCC1
• InChI: InChI=1S/C27H36N4O2/c1-21-8-7-15-31-24(20-29(2)16-11-23-13-18-33-19-14-23)25(28-26(21)31)27(32)30(3)17-12-22-9-5-4-6-10-22/h4-10,15,23H,11-14,16-20H2,1-3H3
• InChIKey: XAORUARHHNZDPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,8-dimethyl-3-({methyl[2-(oxan-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-(oxan-4-yl)ethyl]amino}methyl)-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N,8-dimethyl-3-({methyl[2-(tetrahydro-2H-pyran-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): 0.82686067
• LogD (pH = 7.4): 2.592239
• Log P: 3.6197476
• 摩尔折射率: 135.2367 cm^3
• 极化性: 51.075634 Å^3
• 极化表面积: 50.08 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: 5
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.48
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 9