2-(2-{5-[(5-ethylfuran-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1H-pyrrol-1-yl)pyrimidine

• ChemBase编号: 775221
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2oc(cc2)CC)n(c2ncccn2)ccc1
• Canonical SMILES: CCc1ccc(o1)CN1CCc2c(C1c1cccn1c1ncccn1)nc[nH]2
• InChI: InChI=1S/C21H22N6O/c1-2-15-6-7-16(28-15)13-26-12-8-17-19(25-14-24-17)20(26)18-5-3-11-27(18)21-22-9-4-10-23-21/h3-7,9-11,14,20H,2,8,12-13H2,1H3,(H,24,25)
• InChIKey: XBJCMZWMOJIMLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{5-[(5-ethylfuran-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1H-pyrrol-1-yl)pyrimidine
• IUPAC传统名: 2-(2-{5-[(5-ethylfuran-2-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyrrol-1-yl)pyrimidine
• 别名: 5-[(5-ethyl-2-furyl)methyl]-4-(1-pyrimidin-2-yl-1H-pyrrol-2-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.9227495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.784314
• LogD (pH = 7.4): 2.634345
• Log P: 2.688861
• 摩尔折射率: 117.6061 cm^3
• 极化性: 40.405643 Å^3
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.44
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 5