N-(3-hydroxypropyl)-1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 726468
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: c12c(N3CC(C(=O)NCCCO)CCC3)nc(nc1n(nc2)C)CCC
• Canonical SMILES: CCCc1nc(N2CCCC(C2)C(=O)NCCCO)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H28N6O2/c1-3-6-15-21-16-14(11-20-23(16)2)17(22-15)24-9-4-7-13(12-24)18(26)19-8-5-10-25/h11,13,25H,3-10,12H2,1-2H3,(H,19,26)
• InChIKey: ZRMNJKLYGBARHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.282934
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1735266
• LogD (pH = 7.4): 1.271949
• Log P: 1.2733613
• 摩尔折射率: 112.6049 cm^3
• 极化性: 38.230587 Å^3
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.68
• LOG S: -3.3
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 7