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

• ChemBase编号: 492299
• 分子式: C18H24N6O4
• 平均质量: 388.42096
• 单一同位素质量: 388.18590328
• SMILES: c1(nn2c(c1)CN(c1nc(cc(n1)OC)OC)CCC2)C(=O)N1CCOCC1
• Canonical SMILES: COc1cc(OC)nc(n1)N1CCCn2c(C1)cc(n2)C(=O)N1CCOCC1
• InChI: InChI=1S/C18H24N6O4/c1-26-15-11-16(27-2)20-18(19-15)23-4-3-5-24-13(12-23)10-14(21-24)17(25)22-6-8-28-9-7-22/h10-11H,3-9,12H2,1-2H3
• InChIKey: LWNAOQDNDOBRNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.1130965
• LogD (pH = 7.4): 1.1359499
• Log P: 1.1362493
• 摩尔折射率: 114.5145 cm^3
• 极化性: 37.977592 Å^3
• 极化表面积: 94.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.29
• LOG S: -3.14
• 极化表面积: 94.84 Å^2
• 可自由旋转的化学键: 4