N-butyl-3-({[(2,2-dimethyl-1-phenylcyclopropyl)methyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 359840
• 分子式: C26H34N4O
• 平均质量: 418.57436
• 单一同位素质量: 418.27326173
• SMILES: c1(nc2n(c1CNCC1(C(C1)(C)C)c1ccccc1)cccc2)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CNCC1(CC1(C)C)c1ccccc1)cccc2)C
• InChI: InChI=1S/C26H34N4O/c1-5-6-15-29(4)24(31)23-21(30-16-11-10-14-22(30)28-23)17-27-19-26(18-25(26,2)3)20-12-8-7-9-13-20/h7-14,16,27H,5-6,15,17-19H2,1-4H3
• InChIKey: BKZMYPOKJQMJPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-({[(2,2-dimethyl-1-phenylcyclopropyl)methyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-3-({[(2,2-dimethyl-1-phenylcyclopropyl)methyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-3-({[(2,2-dimethyl-1-phenylcyclopropyl)methyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1158203
• LogD (pH = 7.4): 2.6291718
• Log P: 4.1250896
• 摩尔折射率: 126.8941 cm^3
• 极化性: 48.552643 Å^3
• 极化表面积: 49.64 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: 4
• 质子供体: 1
• Log P: 4.8
• LOG S: -5.56
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 7