2-ethyl-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methylpyrimidine-5-carboxamide

• ChemBase编号: 583949
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c1(n2c(nc1)cccc2)CN(C(=O)c1cnc(nc1)CC)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(Cc1cnc2n1cccc2)C
• InChI: InChI=1S/C16H17N5O/c1-3-14-17-8-12(9-18-14)16(22)20(2)11-13-10-19-15-6-4-5-7-21(13)15/h4-10H,3,11H2,1-2H3
• InChIKey: YLQVOMDFLRXQLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methylpyrimidine-5-carboxamide
• 别名: 2-ethyl-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.35351196
• LogD (pH = 7.4): 0.9961767
• Log P: 1.0222965
• 摩尔折射率: 85.2139 cm^3
• 极化性: 31.219484 Å^3
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.15
• LOG S: -2.79
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4