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

• ChemBase编号: 741435
• 分子式: C25H27N5O
• 平均质量: 413.51478
• 单一同位素质量: 413.22156051
• SMILES: c1(c(n2c(n1)cccc2)CN(Cc1c(cncc1)C)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(Cc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C)Cc1ccncc1C
• InChI: InChI=1S/C25H27N5O/c1-19-15-26-13-12-21(19)17-28(2)18-22-24(27-23-11-7-8-14-30(22)23)25(31)29(3)16-20-9-5-4-6-10-20/h4-15H,16-18H2,1-3H3
• InChIKey: VSMQPFGIPWGJHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-3-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-N-methyl-3-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-N-methyl-3-({methyl[(3-methyl-4-pyridinyl)methyl]amino}methyl)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): 1.2868814
• LogD (pH = 7.4): 2.8132346
• Log P: 3.0494852
• 摩尔折射率: 124.9659 cm^3
• 极化性: 46.917675 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.76
• LOG S: -2.83
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 7