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

• ChemBase编号: 536835
• 分子式: C13H14N4O2
• 平均质量: 258.27586
• 单一同位素质量: 258.11167571
• SMILES: n1c([nH]c2c1CN(CC(=O)O)CC2)c1cnccc1
• Canonical SMILES: OC(=O)CN1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C13H14N4O2/c18-12(19)8-17-5-3-10-11(7-17)16-13(15-10)9-2-1-4-14-6-9/h1-2,4,6H,3,5,7-8H2,(H,15,16)(H,18,19)
• InChIKey: IMRUYHHPVNKSBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2137167
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.788269
• LogD (pH = 7.4): -2.9164743
• Log P: -2.782761
• 摩尔折射率: 79.3601 cm^3
• 极化性: 26.956366 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.44
• LOG S: -3.53
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3