N-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-(thiophene-2-carbonyl)piperidin-3-amine

• ChemBase编号: 340149
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: c12c(c(nc(n1)CC)NC1CN(C(=O)c3sccc3)CCC1)cnn2C
• Canonical SMILES: CCc1nc(NC2CCCN(C2)C(=O)c2cccs2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H22N6OS/c1-3-15-21-16(13-10-19-23(2)17(13)22-15)20-12-6-4-8-24(11-12)18(25)14-7-5-9-26-14/h5,7,9-10,12H,3-4,6,8,11H2,1-2H3,(H,20,21,22)
• InChIKey: HMAPKKONYBCWLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-(thiophene-2-carbonyl)piperidin-3-amine
• IUPAC传统名: N-{6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-1-(thiophene-2-carbonyl)piperidin-3-amine
• 别名: 6-ethyl-1-methyl-N-[1-(2-thienylcarbonyl)-3-piperidinyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.789333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4246836
• LogD (pH = 7.4): 2.5669055
• Log P: 2.5690603
• 摩尔折射率: 114.7265 cm^3
• 极化性: 38.297493 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.34
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4