2-(furan-2-yl)-5-[5-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyrimidine

• ChemBase编号: 581264
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: c12C(N(Cc3cnccc3)CCc1[nH]cn2)c1cnc(nc1)c1occc1
• Canonical SMILES: c1ccc(cn1)CN1CCc2c(C1c1cnc(nc1)c1ccco1)nc[nH]2
• InChI: InChI=1S/C20H18N6O/c1-3-14(9-21-6-1)12-26-7-5-16-18(25-13-24-16)19(26)15-10-22-20(23-11-15)17-4-2-8-27-17/h1-4,6,8-11,13,19H,5,7,12H2,(H,24,25)
• InChIKey: DEZSPRKZQBIWLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-5-[5-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyrimidine
• IUPAC传统名: 2-(furan-2-yl)-5-[5-(pyridin-3-ylmethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyrimidine
• 别名: 4-[2-(2-furyl)pyrimidin-5-yl]-5-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.93762
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43709671
• LogD (pH = 7.4): 1.3967168
• Log P: 1.4578575
• 摩尔折射率: 111.6107 cm^3
• 极化性: 38.87213 Å^3
• 极化表面积: 83.73 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: 6
• 质子供体: 1
• Log P: -0.16
• LOG S: -0.38
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 4