5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-4-phenylpyrimidin-2-amine

• ChemBase编号: 631892
• 分子式: C17H16N6O
• 平均质量: 320.34854
• 单一同位素质量: 320.13855916
• SMILES: c1(C(=O)N2Cc3c([nH]cn3)CC2)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C17H16N6O/c18-17-19-8-12(15(22-17)11-4-2-1-3-5-11)16(24)23-7-6-13-14(9-23)21-10-20-13/h1-5,8,10H,6-7,9H2,(H,20,21)(H2,18,19,22)
• InChIKey: WRASTTHLBUTIIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-4-phenylpyrimidin-2-amine
• IUPAC传统名: 5-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-4-phenylpyrimidin-2-amine
• 别名: 4-phenyl-5-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylcarbonyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.444492
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.11692374
• LogD (pH = 7.4): 0.6326488
• Log P: 0.6493268
• 摩尔折射率: 91.3474 cm^3
• 极化性: 34.66439 Å^3
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.35
• LOG S: -2.55
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 2