diethyl({3-[4-methoxy-4-(prop-2-en-1-yl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine

• ChemBase编号: 585501
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CCC(CC1)(OC)CC=C
• Canonical SMILES: C=CCC1(OC)CCN(CC1)C(=O)c1cnn2c1ncc(c2)CN(CC)CC
• InChI: InChI=1S/C21H31N5O2/c1-5-8-21(28-4)9-11-25(12-10-21)20(27)18-14-23-26-16-17(13-22-19(18)26)15-24(6-2)7-3/h5,13-14,16H,1,6-12,15H2,2-4H3
• InChIKey: IRFCMSMKYTUIGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({3-[4-methoxy-4-(prop-2-en-1-yl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• IUPAC传统名: diethyl({3-[4-methoxy-4-(prop-2-en-1-yl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• 别名: ({3-[(4-allyl-4-methoxypiperidin-1-yl)carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)diethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3137606
• LogD (pH = 7.4): 0.44666648
• Log P: 1.5108435
• 摩尔折射率: 122.9681 cm^3
• 极化性: 42.257904 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.06
• LOG S: -3.37
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 8