diethyl({[3-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl})amine

• ChemBase编号: 662764
• 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)N1CCC(CC1)c1ccccc1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCC(CC1)c1ccccc1)CC
• InChI: InChI=1S/C23H29N5O/c1-3-26(4-2)16-18-14-24-22-21(15-25-28(22)17-18)23(29)27-12-10-20(11-13-27)19-8-6-5-7-9-19/h5-9,14-15,17,20H,3-4,10-13,16H2,1-2H3
• InChIKey: UDTKUQJWSJTLLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({[3-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl})amine
• IUPAC传统名: diethyl({[3-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl})amine
• 别名: N-ethyl-N-({3-[(4-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): 0.052562825
• LogD (pH = 7.4): 1.81299
• Log P: 2.877167
• 摩尔折射率: 127.4709 cm^3
• 极化性: 44.033524 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: 1.13
• LOG S: -3.02
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 6