{5-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol

• ChemBase编号: 520991
• 分子式: C15H22N6OS
• 平均质量: 334.43978
• 单一同位素质量: 334.15758035
• SMILES: c12c([nH]nc2CO)CCN(c2nc(nc(c2)N)SCCCC)C1
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1CCc2c(C1)c(CO)n[nH]2
• InChI: InChI=1S/C15H22N6OS/c1-2-3-6-23-15-17-13(16)7-14(18-15)21-5-4-11-10(8-21)12(9-22)20-19-11/h7,22H,2-6,8-9H2,1H3,(H,19,20)(H2,16,17,18)
• InChIKey: RWFWKBSRVSMVCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• IUPAC传统名: {5-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• 别名: {5-[6-amino-2-(butylthio)pyrimidin-4-yl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.22616
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.43372735
• LogD (pH = 7.4): 1.7783647
• Log P: 2.11886
• 摩尔折射率: 96.9972 cm^3
• 极化性: 34.849613 Å^3
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.03
• LOG S: -3.37
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 6