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

• ChemBase编号: 848309
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CCOCC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCOCC1)CC
• InChI: InChI=1S/C16H23N5O2/c1-3-19(4-2)11-13-9-17-15-14(10-18-21(15)12-13)16(22)20-5-7-23-8-6-20/h9-10,12H,3-8,11H2,1-2H3
• InChIKey: XWBPLHPCEVPMJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({[3-(morpholine-4-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl})amine
• IUPAC传统名: diethyl({[3-(morpholine-4-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl})amine
• 别名: N-ethyl-N-{[3-(morpholin-4-ylcarbonyl)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): -2.4371269
• LogD (pH = 7.4): -0.6766999
• Log P: 0.38747728
• 摩尔折射率: 99.7598 cm^3
• 极化性: 33.311935 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.95
• LOG S: -1.16
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5