1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 468047
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CCC(=O)NCC1C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCC(=O)NCC1C)CC
• InChI: InChI=1S/C18H26N6O2/c1-4-22(5-2)11-14-9-20-17-15(10-21-24(17)12-14)18(26)23-7-6-16(25)19-8-13(23)3/h9-10,12-13H,4-8,11H2,1-3H3,(H,19,25)
• InChIKey: PFKMBMOYYXSFNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}-2-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}-2-methyl-1,4-diazepan-5-one
• 别名: 1-({6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl}carbonyl)-2-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.639506
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8418405
• LogD (pH = 7.4): -1.0814126
• Log P: -0.0172427
• 摩尔折射率: 110.638 cm^3
• 极化性: 37.51793 Å^3
• 极化表面积: 82.84 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: 1
• Log P: -2.68
• LOG S: -0.83
• 极化表面积: 82.84 Å^2
• 可自由旋转的化学键: 5