6-[(diethylamino)methyl]-N-(6-methoxypyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 685952
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c12c(C(=O)Nc3cnc(cc3)OC)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)Nc1ccc(nc1)OC)CC
• InChI: InChI=1S/C18H22N6O2/c1-4-23(5-2)11-13-8-20-17-15(10-21-24(17)12-13)18(25)22-14-6-7-16(26-3)19-9-14/h6-10,12H,4-5,11H2,1-3H3,(H,22,25)
• InChIKey: JFGUCJNVQPRSCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-(6-methoxypyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-(6-methoxypyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-(6-methoxypyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.217299
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2057251
• LogD (pH = 7.4): 0.55479103
• Log P: 1.618984
• 摩尔折射率: 111.9668 cm^3
• 极化性: 37.37498 Å^3
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.16
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 7