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

• ChemBase编号: 321698
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c12c(n[nH]c1CCN(C2)Cc1oc(Sc2ncccn2)cc1)C1CCC1
• Canonical SMILES: C1CC(C1)c1n[nH]c2c1CN(CC2)Cc1ccc(o1)Sc1ncccn1
• InChI: InChI=1S/C19H21N5OS/c1-3-13(4-1)18-15-12-24(10-7-16(15)22-23-18)11-14-5-6-17(25-14)26-19-20-8-2-9-21-19/h2,5-6,8-9,13H,1,3-4,7,10-12H2,(H,22,23)
• InChIKey: XAPTTXVTLGCWGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-({3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)furan-2-yl]sulfanyl}pyrimidine
• IUPAC传统名: 2-{[5-({3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)furan-2-yl]sulfanyl}pyrimidine
• 别名: 3-cyclobutyl-5-{[5-(pyrimidin-2-ylthio)-2-furyl]methyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.696409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.889691
• LogD (pH = 7.4): 3.043106
• Log P: 3.1237857
• 摩尔折射率: 103.7285 cm^3
• 极化性: 39.11542 Å^3
• 极化表面积: 70.84 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: 2.87
• LOG S: -3.33
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5