6-[(diethylamino)methyl]-N-[(dimethyl-1,2-oxazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 479819
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCc1c(onc1C)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCc1c(C)noc1C)CC
• InChI: InChI=1S/C18H24N6O2/c1-5-23(6-2)10-14-7-19-17-16(9-21-24(17)11-14)18(25)20-8-15-12(3)22-26-13(15)4/h7,9,11H,5-6,8,10H2,1-4H3,(H,20,25)
• InChIKey: YHZGJCIRNYZCKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-[(dimethyl-1,2-oxazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-[(dimethyl-1,2-oxazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-[(3,5-dimethylisoxazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.1026
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0225258
• LogD (pH = 7.4): -0.26207694
• Log P: 0.80225164
• 摩尔折射率: 111.5844 cm^3
• 极化性: 36.934067 Å^3
• 极化表面积: 88.56 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: 1.79
• LOG S: -3.33
• 极化表面积: 88.56 Å^2
• 可自由旋转的化学键: 7