4-{5-[1-(methoxymethyl)cyclobutanecarbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine

• ChemBase编号: 367773
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1(C(=O)C2(COC)CCC2)C(c2c([nH]cn2)CC1)c1ccncc1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCc2c(C1c1ccncc1)nc[nH]2
• InChI: InChI=1S/C18H22N4O2/c1-24-11-18(6-2-7-18)17(23)22-10-5-14-15(21-12-20-14)16(22)13-3-8-19-9-4-13/h3-4,8-9,12,16H,2,5-7,10-11H2,1H3,(H,20,21)
• InChIKey: ABAMJOWYFOHLBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.332712
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1511079
• LogD (pH = 7.4): 0.68427896
• Log P: 0.6972185
• 摩尔折射率: 89.8301 cm^3
• 极化性: 34.69663 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.22
• LOG S: -1.4
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4