diethyl({[3-(2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl})amine

• ChemBase编号: 707368
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1Cc2c(OCC1)cccc2
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCOc2c(C1)cccc2)CC
• InChI: InChI=1S/C21H25N5O2/c1-3-24(4-2)13-16-11-22-20-18(12-23-26(20)14-16)21(27)25-9-10-28-19-8-6-5-7-17(19)15-25/h5-8,11-12,14H,3-4,9-10,13,15H2,1-2H3
• InChIKey: ZJCLJINPOJUIKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({[3-(2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl})amine
• IUPAC传统名: {[3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl}diethylamine
• 别名: N-{[3-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylcarbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl}-N-ethylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.823343
• LogD (pH = 7.4): 0.93708515
• Log P: 2.0012546
• 摩尔折射率: 119.7921 cm^3
• 极化性: 41.02467 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: 0.08
• LOG S: -3.35
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5