N-(2-hydroxyethyl)-6-methyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 774778
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N(Cc1c(n(nc1C)C)C)CCO
• Canonical SMILES: OCCN(C(=O)c1nc2n(c1)cc(cc2)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H23N5O2/c1-12-5-6-17-19-16(11-23(17)9-12)18(25)22(7-8-24)10-15-13(2)20-21(4)14(15)3/h5-6,9,11,24H,7-8,10H2,1-4H3
• InChIKey: GCYHGHHQRZRCMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-6-methyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-6-methyl-N-[(trimethylpyrazol-4-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-(2-hydroxyethyl)-6-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572872
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.73901653
• LogD (pH = 7.4): 0.749837
• Log P: 0.7499762
• 摩尔折射率: 109.0269 cm^3
• 极化性: 35.740295 Å^3
• 极化表面积: 75.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.19
• 极化表面积: 75.66 Å^2
• 可自由旋转的化学键: 5