4-[5-(pyrimidin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine

• ChemBase编号: 359836
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c1(nn2c(c1)CN(c1ncccn1)CCC2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)c1ncccn1)N1CCOCC1
• InChI: InChI=1S/C16H20N6O2/c23-15(20-7-9-24-10-8-20)14-11-13-12-21(5-2-6-22(13)19-14)16-17-3-1-4-18-16/h1,3-4,11H,2,5-10,12H2
• InChIKey: ABNVLUIHYPVFSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(pyrimidin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine
• IUPAC传统名: 4-[5-(pyrimidin-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine
• 别名: 2-(morpholin-4-ylcarbonyl)-5-pyrimidin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.26072866
• LogD (pH = 7.4): 0.26265216
• Log P: 0.26267672
• 摩尔折射率: 100.9611 cm^3
• 极化性: 32.874554 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.18
• LOG S: -2.75
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 2