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

• ChemBase编号: 575384
• 分子式: C27H37N5O
• 平均质量: 447.61558
• 单一同位素质量: 447.29981083
• SMILES: c1(nc2n(c1CNCC1CN(CC1)C(C)C)cccc2C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CC(N1CCC(C1)CNCc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C)C
• InChI: InChI=1S/C27H37N5O/c1-20(2)31-16-13-23(19-31)17-28-18-24-25(29-26-21(3)9-8-14-32(24)26)27(33)30(4)15-12-22-10-6-5-7-11-22/h5-11,14,20,23,28H,12-13,15-19H2,1-4H3
• InChIKey: JNRZIOFLCGZTHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,8-dimethyl-N-(2-phenylethyl)-3-[({[1-(propan-2-yl)pyrrolidin-3-yl]methyl}amino)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-({[(1-isopropylpyrrolidin-3-yl)methyl]amino}methyl)-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-({[(1-isopropyl-3-pyrrolidinyl)methyl]amino}methyl)-N,8-dimethyl-N-(2-phenylethyl)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): -1.8731772
• LogD (pH = 7.4): 0.2575056
• Log P: 3.3060758
• 摩尔折射率: 136.7072 cm^3
• 极化性: 51.922615 Å^3
• 极化表面积: 52.88 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: 5
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.78
• 极化表面积: 52.88 Å^2
• 可自由旋转的化学键: 8