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

• ChemBase编号: 786018
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c12C(N(Cc3cn(nc3)C)CCc1[nH]cn2)c1cnc(nc1)c1occc1
• Canonical SMILES: Cn1ncc(c1)CN1CCc2c(C1c1cnc(nc1)c1ccco1)nc[nH]2
• InChI: InChI=1S/C19H19N7O/c1-25-10-13(7-24-25)11-26-5-4-15-17(23-12-22-15)18(26)14-8-20-19(21-9-14)16-3-2-6-27-16/h2-3,6-10,12,18H,4-5,11H2,1H3,(H,22,23)
• InChIKey: TUSDQCFOKFECFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-5-{5-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyrimidine
• IUPAC传统名: 2-(furan-2-yl)-5-{5-[(1-methylpyrazol-4-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyrimidine
• 别名: 4-[2-(2-furyl)pyrimidin-5-yl]-5-[(1-methyl-1H-pyrazol-4-yl)methyl]-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): 0.03527628
• LogD (pH = 7.4): 0.9748852
• Log P: 1.0343515
• 摩尔折射率: 122.671 cm^3
• 极化性: 38.34539 Å^3
• 极化表面积: 88.66 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: -0.72
• LOG S: -2.53
• 极化表面积: 88.66 Å^2
• 可自由旋转的化学键: 4