2-[(4-amino-6-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrimidin-2-yl)sulfanyl]-N,N-dimethylacetamide

• ChemBase编号: 675854
• 分子式: C14H19N7OS
• 平均质量: 333.41196
• 单一同位素质量: 333.13717926
• SMILES: n1c(N2Cc3c(n[nH]c3)CC2)cc(nc1SCC(=O)N(C)C)N
• Canonical SMILES: O=C(N(C)C)CSc1nc(cc(n1)N)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C14H19N7OS/c1-20(2)13(22)8-23-14-17-11(15)5-12(18-14)21-4-3-10-9(7-21)6-16-19-10/h5-6H,3-4,7-8H2,1-2H3,(H,16,19)(H2,15,17,18)
• InChIKey: HMWWSLGZQIMEGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-amino-6-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrimidin-2-yl)sulfanyl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(4-amino-6-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrimidin-2-yl)sulfanyl]-N,N-dimethylacetamide
• 别名: 2-{[4-amino-6-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)pyrimidin-2-yl]thio}-N,N-dimethylacetamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -0.8961682
• LogD (pH = 7.4): 0.44765347
• Log P: 0.7301996
• 摩尔折射率: 94.0628 cm^3
• 极化性: 33.629944 Å^3
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.777113
• 质子受体: 6

Provided by Chembridge

• 质子供体: 2
• Log P: 0.69
• LOG S: -2.03
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4