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

• ChemBase编号: 350449
• 分子式: C16H19N7S
• 平均质量: 341.43396
• 单一同位素质量: 341.14226464
• SMILES: c1(nc2c([nH]1)CCN(C2)Cc1cnc(nc1)SCC)c1c[nH]nc1
• Canonical SMILES: CCSc1ncc(cn1)CN1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C16H19N7S/c1-2-24-16-17-5-11(6-18-16)9-23-4-3-13-14(10-23)22-15(21-13)12-7-19-20-8-12/h5-8H,2-4,9-10H2,1H3,(H,19,20)(H,21,22)
• InChIKey: MYLXOFPKFAXBKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.576713
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3226634
• LogD (pH = 7.4): 1.1295624
• Log P: 1.2987827
• 摩尔折射率: 107.8994 cm^3
• 极化性: 36.866425 Å^3
• 极化表面积: 86.38 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: 2
• Log P: 1.0
• LOG S: -1.54
• 极化表面积: 86.38 Å^2
• 可自由旋转的化学键: 5