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

• ChemBase编号: 592664
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(CC(=O)NC)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CNC(=O)CN(Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C)C
• InChI: InChI=1S/C23H29N5O2/c1-17-9-8-13-28-19(15-26(3)16-20(29)24-2)21(25-22(17)28)23(30)27(4)14-12-18-10-6-5-7-11-18/h5-11,13H,12,14-16H2,1-4H3,(H,24,29)
• InChIKey: CTPZHTUYNCABMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,8-dimethyl-3-({methyl[(methylcarbamoyl)methyl]amino}methyl)-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N,8-dimethyl-3-({methyl[(methylcarbamoyl)methyl]amino}methyl)-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N,8-dimethyl-3-({methyl[2-(methylamino)-2-oxoethyl]amino}methyl)-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.405816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9602528
• LogD (pH = 7.4): 1.7004056
• Log P: 1.7260625
• 摩尔折射率: 120.0687 cm^3
• 极化性: 44.94863 Å^3
• 极化表面积: 69.95 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: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.51
• 极化表面积: 69.95 Å^2
• 可自由旋转的化学键: 8