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

• ChemBase编号: 385123
• 分子式: C14H16N4O2
• 平均质量: 272.30244
• 单一同位素质量: 272.12732577
• SMILES: N1(C(=O)c2nc(COC)ccc2)Cc2c([nH]cn2)CC1
• Canonical SMILES: COCc1cccc(n1)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C14H16N4O2/c1-20-8-10-3-2-4-12(17-10)14(19)18-6-5-11-13(7-18)16-9-15-11/h2-4,9H,5-8H2,1H3,(H,15,16)
• InChIKey: XFFPGFSSVNWKEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444672
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.71584105
• LogD (pH = 7.4): -0.20133395
• Log P: -0.18467209
• 摩尔折射率: 73.7885 cm^3
• 极化性: 27.867773 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: -1.2
• LOG S: -1.47
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3