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

• ChemBase编号: 707446
• 分子式: C16H24N6S
• 平均质量: 332.46696
• 单一同位素质量: 332.1783158
• SMILES: n1c(N2Cc3c([nH]nc3CCSC)CC2)ncc(c1N(C)C)C
• Canonical SMILES: CSCCc1n[nH]c2c1CN(CC2)c1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C16H24N6S/c1-11-9-17-16(18-15(11)21(2)3)22-7-5-13-12(10-22)14(20-19-13)6-8-23-4/h9H,5-8,10H2,1-4H3,(H,19,20)
• InChIKey: AQXPDJAFNWXWMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.713111
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9539312
• LogD (pH = 7.4): 2.924186
• Log P: 3.0018468
• 摩尔折射率: 100.1504 cm^3
• 极化性: 35.88444 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.62
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5