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

• ChemBase编号: 512150
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CC(C1)N1CCOCC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CC(C1)N1CCOCC1)CC
• InChI: InChI=1S/C19H28N6O2/c1-3-22(4-2)11-15-9-20-18-17(10-21-25(18)12-15)19(26)24-13-16(14-24)23-5-7-27-8-6-23/h9-10,12,16H,3-8,11,13-14H2,1-2H3
• InChIKey: FWGSGRYIGDOODJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({3-[3-(morpholin-4-yl)azetidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• IUPAC传统名: diethyl({3-[3-(morpholin-4-yl)azetidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• 别名: N-ethyl-N-({3-[(3-morpholin-4-ylazetidin-1-yl)carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.754855
• LogD (pH = 7.4): -0.77350146
• Log P: 0.29436392
• 摩尔折射率: 115.4801 cm^3
• 极化性: 39.62912 Å^3
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -2.22
• LOG S: -1.33
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 6