2-methyl-4-{3-[(phenylsulfanyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrimidine

• ChemBase编号: 746768
• 分子式: C18H19N5S
• 平均质量: 337.44196
• 单一同位素质量: 337.13611663
• SMILES: c12c(n[nH]c1CCN(c1nc(ncc1)C)C2)CSc1ccccc1
• Canonical SMILES: Cc1nccc(n1)N1CCc2c(C1)c(CSc1ccccc1)n[nH]2
• InChI: InChI=1S/C18H19N5S/c1-13-19-9-7-18(20-13)23-10-8-16-15(11-23)17(22-21-16)12-24-14-5-3-2-4-6-14/h2-7,9H,8,10-12H2,1H3,(H,21,22)
• InChIKey: WEEZPMMWXZKMSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[(phenylsulfanyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrimidine
• IUPAC传统名: 2-methyl-4-{3-[(phenylsulfanyl)methyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrimidine
• 别名: 5-(2-methylpyrimidin-4-yl)-3-[(phenylthio)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.531234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4970567
• LogD (pH = 7.4): 3.2896082
• Log P: 3.3211026
• 摩尔折射率: 100.6832 cm^3
• 极化性: 37.03137 Å^3
• 极化表面积: 57.7 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: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.34
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4