N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 747443
• 分子式: C19H16N6O
• 平均质量: 344.36994
• 单一同位素质量: 344.13855916
• SMILES: c12n(c(cn1)CNC(=O)c1cnc(nc1)c1cnccc1)cccc2C
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCc1cnc2n1cccc2C
• InChI: InChI=1S/C19H16N6O/c1-13-4-3-7-25-16(11-23-18(13)25)12-24-19(26)15-9-21-17(22-10-15)14-5-2-6-20-8-14/h2-11H,12H2,1H3,(H,24,26)
• InChIKey: BNHMMOCDVVFYME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.101443
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4325311
• LogD (pH = 7.4): 1.202014
• Log P: 1.2471191
• 摩尔折射率: 109.3613 cm^3
• 极化性: 36.91153 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: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.04
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 4