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

• ChemBase编号: 313460
• 分子式: C24H25N5O
• 平均质量: 399.4882
• 单一同位素质量: 399.20591045
• SMILES: c1(nc2n(c1CNCCc1cnccc1)cccc2)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CNCCc1cccnc1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C24H25N5O/c1-28(18-20-8-3-2-4-9-20)24(30)23-21(29-15-6-5-11-22(29)27-23)17-26-14-12-19-10-7-13-25-16-19/h2-11,13,15-16,26H,12,14,17-18H2,1H3
• InChIKey: LBGKQZSCBPAMTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-3-({[2-(pyridin-3-yl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-N-methyl-3-({[2-(pyridin-3-yl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-N-methyl-3-({[2-(3-pyridinyl)ethyl]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: 1
• LogD (pH = 5.5): -0.47483402
• LogD (pH = 7.4): 1.1413742
• Log P: 2.441677
• 摩尔折射率: 119.385 cm^3
• 极化性: 45.076473 Å^3
• 极化表面积: 62.53 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: 1
• Log P: 2.17
• LOG S: -4.28
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 8