1-[2-({[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}amino)pyrimidin-4-yl]piperidin-3-ol

• ChemBase编号: 715909
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: n1c(N2CC(O)CCC2)ccnc1NCc1c(c2sccc2)[nH]nc1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)NCc1cn[nH]c1c1cccs1
• InChI: InChI=1S/C17H20N6OS/c24-13-3-1-7-23(11-13)15-5-6-18-17(21-15)19-9-12-10-20-22-16(12)14-4-2-8-25-14/h2,4-6,8,10,13,24H,1,3,7,9,11H2,(H,20,22)(H,18,19,21)
• InChIKey: RMRYZEKGYORRIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}amino)pyrimidin-4-yl]piperidin-3-ol
• IUPAC传统名: 1-[2-({[3-(thiophen-2-yl)-2H-pyrazol-4-yl]methyl}amino)pyrimidin-4-yl]piperidin-3-ol
• 别名: 1-[2-({[5-(2-thienyl)-1H-pyrazol-4-yl]methyl}amino)pyrimidin-4-yl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 9.563589
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.8321647
• LogD (pH = 7.4): 1.8960873
• Log P: 2.0522952
• 摩尔折射率: 101.3113 cm^3
• 极化性: 37.76213 Å^3
• 极化表面积: 89.96 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: 4
• 质子供体: 3
• Log P: 2.4
• LOG S: -3.85
• 极化表面积: 89.96 Å^2
• 可自由旋转的化学键: 5