N,N-dimethyl-5-({3-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)pyrimidin-2-amine

• ChemBase编号: 552027
• 分子式: C16H24N6S
• 平均质量: 332.46696
• 单一同位素质量: 332.1783158
• SMILES: c12c([nH]nc1CCSC)CCN(C2)Cc1cnc(nc1)N(C)C
• Canonical SMILES: CSCCc1n[nH]c2c1CN(CC2)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C16H24N6S/c1-21(2)16-17-8-12(9-18-16)10-22-6-4-14-13(11-22)15(20-19-14)5-7-23-3/h8-9H,4-7,10-11H2,1-3H3,(H,19,20)
• InChIKey: VVTZCVYCIHDAFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-({3-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)pyrimidin-2-amine
• IUPAC传统名: N,N-dimethyl-5-({3-[2-(methylsulfanyl)ethyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)pyrimidin-2-amine
• 别名: N,N-dimethyl-5-({3-[2-(methylthio)ethyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.720087
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26714844
• LogD (pH = 7.4): 1.3720101
• Log P: 1.7273208
• 摩尔折射率: 98.9098 cm^3
• 极化性: 36.34555 Å^3
• 极化表面积: 60.94 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: 1
• Log P: 0.77
• LOG S: -1.27
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 6