N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 495506
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: c1(nc2n(c1)cccc2)C(=O)NC(c1c(nc(nc1)c1ccncc1)C)C
• Canonical SMILES: O=C(c1nc2n(c1)cccc2)NC(c1cnc(nc1C)c1ccncc1)C
• InChI: InChI=1S/C20H18N6O/c1-13-16(11-22-19(23-13)15-6-8-21-9-7-15)14(2)24-20(27)17-12-26-10-4-3-5-18(26)25-17/h3-12,14H,1-2H3,(H,24,27)
• InChIKey: HMMVVTGGPSQPOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-{1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.65829
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8626941
• LogD (pH = 7.4): 1.8699274
• Log P: 1.8700202
• 摩尔折射率: 113.0809 cm^3
• 极化性: 38.753525 Å^3
• 极化表面积: 85.07 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: 6
• 质子供体: 1
• Log P: 1.99
• LOG S: -5.21
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 4