diethyl({[3-(3-methylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl})amine

• ChemBase编号: 548330
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CC(CCC1)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCCC(C1)C)CC
• InChI: InChI=1S/C18H27N5O/c1-4-21(5-2)12-15-9-19-17-16(10-20-23(17)13-15)18(24)22-8-6-7-14(3)11-22/h9-10,13-14H,4-8,11-12H2,1-3H3
• InChIKey: OBQXYHFXCSJWMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({[3-(3-methylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl})amine
• IUPAC传统名: diethyl({[3-(3-methylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl})amine
• 别名: N-ethyl-N-({3-[(3-methylpiperidin-1-yl)carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0032874
• LogD (pH = 7.4): 0.75713974
• Log P: 1.8213167
• 摩尔折射率: 107.2989 cm^3
• 极化性: 36.280373 Å^3
• 极化表面积: 53.74 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: 0
• Log P: 0.08
• LOG S: -2.98
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5