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

• ChemBase编号: 537997
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CC(OC)CCC1
• Canonical SMILES: COC1CCCN(C1)C(=O)c1cnn2c1ncc(c2)CN(CC)CC
• InChI: InChI=1S/C18H27N5O2/c1-4-21(5-2)11-14-9-19-17-16(10-20-23(17)12-14)18(24)22-8-6-7-15(13-22)25-3/h9-10,12,15H,4-8,11,13H2,1-3H3
• InChIKey: PQYPGSICGBLJQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8000374
• LogD (pH = 7.4): -0.03961029
• Log P: 1.0245668
• 摩尔折射率: 108.94 cm^3
• 极化性: 36.985085 Å^3
• 极化表面积: 62.97 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: 5
• 质子供体: 0
• Log P: -1.34
• LOG S: -1.89
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6