5-{[4-(5-methylfuran-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-N-propylpyrimidin-2-amine

• ChemBase编号: 675443
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c12C(N(Cc3cnc(nc3)NCCC)CCc1[nH]cn2)c1oc(cc1)C
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCc2c(C1c1ccc(o1)C)nc[nH]2
• InChI: InChI=1S/C19H24N6O/c1-3-7-20-19-21-9-14(10-22-19)11-25-8-6-15-17(24-12-23-15)18(25)16-5-4-13(2)26-16/h4-5,9-10,12,18H,3,6-8,11H2,1-2H3,(H,23,24)(H,20,21,22)
• InChIKey: NJLAREACWJLGSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(5-methylfuran-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-N-propylpyrimidin-2-amine
• IUPAC传统名: 5-{[4-(5-methylfuran-2-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-N-propylpyrimidin-2-amine
• 别名: 5-{[4-(5-methyl-2-furyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]methyl}-N-propylpyrimidin-2-amine

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.91292
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.82763535
• LogD (pH = 7.4): 1.5919079
• Log P: 1.6369272
• 摩尔折射率: 102.9186 cm^3
• 极化性: 37.91484 Å^3
• 极化表面积: 82.87 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.71
• 极化表面积: 82.87 Å^2