3-[5-(pyridine-4-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl]pyridine

• ChemBase编号: 529040
• 分子式: C17H15N5O
• 平均质量: 305.3339
• 单一同位素质量: 305.12766013
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)c1ccncc1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1cccnc1)c1ccncc1
• InChI: InChI=1S/C17H15N5O/c23-17(12-3-7-18-8-4-12)22-9-5-14-15(11-22)21-16(20-14)13-2-1-6-19-10-13/h1-4,6-8,10H,5,9,11H2,(H,20,21)
• InChIKey: RBZHYOPFCRVFLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(pyridine-4-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl]pyridine
• IUPAC传统名: 3-[5-(pyridine-4-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-2-yl]pyridine
• 别名: 5-isonicotinoyl-2-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.44976
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10758642
• LogD (pH = 7.4): 0.27666658
• Log P: 0.2793268
• 摩尔折射率: 96.0603 cm^3
• 极化性: 32.83194 Å^3
• 极化表面积: 74.77 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: 1
• Log P: -0.35
• LOG S: -2.44
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2