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

• ChemBase编号: 388801
• 分子式: C21H29N7O
• 平均质量: 395.50126
• 单一同位素质量: 395.24335858
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CCC(Cn2nccc2)CC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCC(CC1)Cn1cccn1)CC
• InChI: InChI=1S/C21H29N7O/c1-3-25(4-2)14-18-12-22-20-19(13-24-28(20)16-18)21(29)26-10-6-17(7-11-26)15-27-9-5-8-23-27/h5,8-9,12-13,16-17H,3-4,6-7,10-11,14-15H2,1-2H3
• InChIKey: PTYZWCFWOPZEDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({3-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• IUPAC传统名: diethyl({3-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• 别名: N-ethyl-N-[(3-{[4-(1H-pyrazol-1-ylmethyl)piperidin-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): -1.5204185
• LogD (pH = 7.4): 0.24014236
• Log P: 1.304321
• 摩尔折射率: 135.9277 cm^3
• 极化性: 42.610233 Å^3
• 极化表面积: 71.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.7
• LOG S: -2.8
• 极化表面积: 71.56 Å^2
• 可自由旋转的化学键: 7