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

• ChemBase编号: 569142
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CC(c2ccccc2)CCC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCCC(C1)c1ccccc1)CC
• InChI: InChI=1S/C23H29N5O/c1-3-26(4-2)15-18-13-24-22-21(14-25-28(22)16-18)23(29)27-12-8-11-20(17-27)19-9-6-5-7-10-19/h5-7,9-10,13-14,16,20H,3-4,8,11-12,15,17H2,1-2H3
• InChIKey: WXYITVHCOWAWTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({[3-(3-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl})amine
• IUPAC传统名: diethyl({[3-(3-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl})amine
• 别名: N-ethyl-N-({3-[(3-phenylpiperidin-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): 0.13051653
• LogD (pH = 7.4): 1.8909436
• Log P: 2.9551206
• 摩尔折射率: 127.3939 cm^3
• 极化性: 44.033356 Å^3
• 极化表面积: 53.74 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: 1.15
• LOG S: -3.04
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 6