3-(1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-3-yl)propanamide

• ChemBase编号: 670146
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c12c(N3CC(CCC(=O)N)CCC3)nc(nc1n(nc2)C)CCC
• Canonical SMILES: CCCc1nc(N2CCCC(C2)CCC(=O)N)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H26N6O/c1-3-5-15-20-16-13(10-19-22(16)2)17(21-15)23-9-4-6-12(11-23)7-8-14(18)24/h10,12H,3-9,11H2,1-2H3,(H2,18,24)
• InChIKey: SORUUZOTYVLCQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-3-yl)propanamide
• IUPAC传统名: 3-(1-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}piperidin-3-yl)propanamide
• 别名: 3-[1-(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.829603
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0946739
• LogD (pH = 7.4): 2.1940148
• Log P: 2.1954417
• 摩尔折射率: 105.8036 cm^3
• 极化性: 35.75441 Å^3
• 极化表面积: 89.93 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: 0.16
• LOG S: -3.06
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 6