5-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 463035
• 分子式: C16H23N7OS
• 平均质量: 361.46512
• 单一同位素质量: 361.16847939
• SMILES: c12c(nn(c1CCN(c1nc(nc(c1)N)SCCCC)C2)C)C(=O)N
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1CCc2c(C1)c(nn2C)C(=O)N
• InChI: InChI=1S/C16H23N7OS/c1-3-4-7-25-16-19-12(17)8-13(20-16)23-6-5-11-10(9-23)14(15(18)24)21-22(11)2/h8H,3-7,9H2,1-2H3,(H2,18,24)(H2,17,19,20)
• InChIKey: CTUXPXDTSJXIQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.648522
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.47987947
• LogD (pH = 7.4): 1.8244823
• Log P: 2.1649046
• 摩尔折射率: 114.6259 cm^3
• 极化性: 37.016525 Å^3
• 极化表面积: 115.95 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: 2
• Log P: 1.28
• LOG S: -2.93
• 极化表面积: 115.95 Å^2
• 可自由旋转的化学键: 6