N,8-dimethyl-3-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 513540
• 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(CCc1c[nH]nc1)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C)CCc1c[nH]nc1
• InChI: InChI=1S/C25H30N6O/c1-19-8-7-13-31-22(18-29(2)14-11-21-16-26-27-17-21)23(28-24(19)31)25(32)30(3)15-12-20-9-5-4-6-10-20/h4-10,13,16-17H,11-12,14-15,18H2,1-3H3,(H,26,27)
• InChIKey: SBNZEWFVMRWJEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,8-dimethyl-3-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N,8-dimethyl-3-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N,8-dimethyl-3-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.517548
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5886209
• LogD (pH = 7.4): 2.3611162
• Log P: 3.148664
• 摩尔折射率: 130.3202 cm^3
• 极化性: 48.22564 Å^3
• 极化表面积: 69.53 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: 2.41
• LOG S: -4.81
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 9