diethyl({3-[2-(pyridin-3-yl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine

• ChemBase编号: 764260
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1C(c2cnccc2)CCCC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCCCC1c1cccnc1)CC
• InChI: InChI=1S/C22H28N6O/c1-3-26(4-2)15-17-12-24-21-19(14-25-28(21)16-17)22(29)27-11-6-5-9-20(27)18-8-7-10-23-13-18/h7-8,10,12-14,16,20H,3-6,9,11,15H2,1-2H3
• InChIKey: CAPUAGSJRHFDNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({3-[2-(pyridin-3-yl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• IUPAC传统名: diethyl({3-[2-(pyridin-3-yl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• 别名: N-ethyl-N-({3-[(2-pyridin-3-ylpiperidin-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): -0.8702664
• LogD (pH = 7.4): 0.95779663
• Log P: 2.0229115
• 摩尔折射率: 124.9532 cm^3
• 极化性: 43.12997 Å^3
• 极化表面积: 66.63 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: -0.33
• LOG S: -1.79
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 6