4-propyl-5-[4-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrimidine

• ChemBase编号: 660540
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: N1(C(=O)c2c(ncnc2)CCC)C(c2c([nH]cn2)CC1)c1cnccc1
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCc2c(C1c1cccnc1)nc[nH]2
• InChI: InChI=1S/C19H20N6O/c1-2-4-15-14(10-21-11-22-15)19(26)25-8-6-16-17(24-12-23-16)18(25)13-5-3-7-20-9-13/h3,5,7,9-12,18H,2,4,6,8H2,1H3,(H,23,24)
• InChIKey: YRZIEENZBRMFIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-propyl-5-[4-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrimidine
• IUPAC传统名: 4-propyl-5-[4-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrimidine
• 别名: 5-[(4-propylpyrimidin-5-yl)carbonyl]-4-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.33188
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.25965568
• LogD (pH = 7.4): 0.74940825
• Log P: 0.76162267
• 摩尔折射率: 97.9572 cm^3
• 极化性: 36.722378 Å^3
• 极化表面积: 87.66 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: -0.58
• LOG S: -1.25
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 4