6-methyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2-(pyridin-3-yl)pyrimidin-4-amine

• ChemBase编号: 637320
• 分子式: C19H18N6
• 平均质量: 330.38642
• 单一同位素质量: 330.15929461
• SMILES: c12n(c(cn1)CNc1nc(nc(c1)C)c1cnccc1)cccc2C
• Canonical SMILES: Cc1cc(NCc2cnc3n2cccc3C)nc(n1)c1cccnc1
• InChI: InChI=1S/C19H18N6/c1-13-5-4-8-25-16(12-22-19(13)25)11-21-17-9-14(2)23-18(24-17)15-6-3-7-20-10-15/h3-10,12H,11H2,1-2H3,(H,21,23,24)
• InChIKey: OXBIPVAQTAJHKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2-(pyridin-3-yl)pyrimidin-4-amine
• IUPAC传统名: 6-methyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2-(pyridin-3-yl)pyrimidin-4-amine
• 别名: 6-methyl-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-2-pyridin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.038326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3016076
• LogD (pH = 7.4): 2.5604212
• Log P: 2.6175752
• 摩尔折射率: 110.485 cm^3
• 极化性: 36.978264 Å^3
• 极化表面积: 68.0 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: 1
• Log P: 2.75
• LOG S: -3.95
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 4