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

• ChemBase编号: 625865
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1cnn2c1ncc(c2)CN(CC)CC
• InChI: InChI=1S/C19H29N5O2/c1-4-22(5-2)11-16-9-20-18-17(10-21-24(18)13-16)19(25)23-8-6-7-15(12-23)14-26-3/h9-10,13,15H,4-8,11-12,14H2,1-3H3
• InChIKey: AZKCAKDCFPWKPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({3-[3-(methoxymethyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• IUPAC传统名: diethyl({3-[3-(methoxymethyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• 别名: N-ethyl-N-[(3-{[3-(methoxymethyl)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): -1.7552829
• LogD (pH = 7.4): 0.005144293
• Log P: 1.0693213
• 摩尔折射率: 113.88 cm^3
• 极化性: 38.822956 Å^3
• 极化表面积: 62.97 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: -0.99
• LOG S: -2.29
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 7