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

• ChemBase编号: 714255
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C16H20N6O/c23-16(15-14-12(4-6-18-15)19-11-20-14)22-9-7-21(8-10-22)13-3-1-2-5-17-13/h1-3,5,11,15,18H,4,6-10H2,(H,19,20)
• InChIKey: UQZMHSBTPFEABO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.888797
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1598508
• LogD (pH = 7.4): -0.17221346
• Log P: -0.024462882
• 摩尔折射率: 87.337 cm^3
• 极化性: 32.91902 Å^3
• 极化表面积: 77.15 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: -1.4
• LOG S: -1.59
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 2