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

• ChemBase编号: 371503
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1C(C(=O)NCC1)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCNC(=O)C1C)CC
• InChI: InChI=1S/C17H24N6O2/c1-4-21(5-2)10-13-8-19-15-14(9-20-23(15)11-13)17(25)22-7-6-18-16(24)12(22)3/h8-9,11-12H,4-7,10H2,1-3H3,(H,18,24)
• InChIKey: RAOHNYJEEOHOAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.263822
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9266574
• LogD (pH = 7.4): -1.166229
• Log P: -0.10206622
• 摩尔折射率: 106.0137 cm^3
• 极化性: 35.683228 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: -3.04
• LOG S: -0.42
• 极化表面积: 82.84 Å^2
• 可自由旋转的化学键: 5