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

• ChemBase编号: 703467
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cnc(nc1)SC)c1cc2c(OCO2)cc1
• Canonical SMILES: CSc1ncc(cn1)CN1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H19N5O2S/c1-27-19-20-7-12(8-21-19)9-24-5-4-15-14(10-24)18(23-22-15)13-2-3-16-17(6-13)26-11-25-16/h2-3,6-8H,4-5,9-11H2,1H3,(H,22,23)
• InChIKey: AXDDQEMNIWHXBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.395094
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7913642
• LogD (pH = 7.4): 2.39859
• Log P: 2.71429
• 摩尔折射率: 106.0985 cm^3
• 极化性: 41.343643 Å^3
• 极化表面积: 76.16 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: 2.32
• LOG S: -3.73
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 3