N,8-dimethyl-3-({methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 561698
• 分子式: C25H30N6O
• 平均质量: 430.5453
• 单一同位素质量: 430.24810961
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(Cc1n[nH]c(c1)C)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C)Cc1n[nH]c(c1)C
• InChI: InChI=1S/C25H30N6O/c1-18-9-8-13-31-22(17-29(3)16-21-15-19(2)27-28-21)23(26-24(18)31)25(32)30(4)14-12-20-10-6-5-7-11-20/h5-11,13,15H,12,14,16-17H2,1-4H3,(H,27,28)
• InChIKey: QQOPOOJSAAURNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,8-dimethyl-3-({methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N,8-dimethyl-3-({methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N,8-dimethyl-3-({methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.48528
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4641593
• LogD (pH = 7.4): 3.1209912
• Log P: 3.141036
• 摩尔折射率: 130.1927 cm^3
• 极化性: 48.222282 Å^3
• 极化表面积: 69.53 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: 2.58
• LOG S: -5.09
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 8