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

• ChemBase编号: 447085
• 分子式: C27H31N5O
• 平均质量: 441.56794
• 单一同位素质量: 441.25286064
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(Cc1c(cncc1)C)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C)Cc1ccncc1C
• InChI: InChI=1S/C27H31N5O/c1-20-9-8-15-32-24(19-30(3)18-23-12-14-28-17-21(23)2)25(29-26(20)32)27(33)31(4)16-13-22-10-6-5-7-11-22/h5-12,14-15,17H,13,16,18-19H2,1-4H3
• InChIKey: RUCXKSHETCLBQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.074695
• LogD (pH = 7.4): 3.6091442
• Log P: 3.8515677
• 摩尔折射率: 134.7621 cm^3
• 极化性: 50.52971 Å^3

Provided by Chembridge

• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.26