N-[2-(4-phenylpyrimidin-2-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 549010
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c12C(C(=O)NCCc3nc(c4ccccc4)ccn3)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCCc1nccc(n1)c1ccccc1
• InChI: InChI=1S/C19H20N6O/c26-19(18-17-15(7-10-21-18)23-12-24-17)22-11-8-16-20-9-6-14(25-16)13-4-2-1-3-5-13/h1-6,9,12,18,21H,7-8,10-11H2,(H,22,26)(H,23,24)
• InChIKey: ZUKOZMISVTVHEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-phenylpyrimidin-2-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-[2-(4-phenylpyrimidin-2-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-[2-(4-phenyl-2-pyrimidinyl)ethyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.885396
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.2581801
• LogD (pH = 7.4): 0.9466996
• Log P: 1.0479789
• 摩尔折射率: 97.9863 cm^3
• 极化性: 38.871582 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.51
• LOG S: -2.62
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 5