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

• ChemBase编号: 852084
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c12c(N3CC(C(=O)N(CC)CC)CCC3)nc(nc1n(nc2)C)CCC
• Canonical SMILES: CCCc1nc(N2CCCC(C2)C(=O)N(CC)CC)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H30N6O/c1-5-9-16-21-17-15(12-20-23(17)4)18(22-16)25-11-8-10-14(13-25)19(26)24(6-2)7-3/h12,14H,5-11,13H2,1-4H3
• InChIKey: LWZONYKPOOQCDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.727585
• LogD (pH = 7.4): 2.8259938
• Log P: 2.827406
• 摩尔折射率: 115.8411 cm^3
• 极化性: 39.433155 Å^3
• 极化表面积: 67.15 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: 0
• Log P: 0.95
• LOG S: -2.62
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6