N,5,7-trimethyl-N-[(5-methylfuran-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 662896
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c12n(nc(c1)C(=O)N(Cc1oc(cc1)C)C)c(cc(n2)C)C
• Canonical SMILES: Cc1ccc(o1)CN(C(=O)c1cc2n(n1)c(C)cc(n2)C)C
• InChI: InChI=1S/C16H18N4O2/c1-10-7-11(2)20-15(17-10)8-14(18-20)16(21)19(4)9-13-6-5-12(3)22-13/h5-8H,9H2,1-4H3
• InChIKey: UBWJGEWBDLUPFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5,7-trimethyl-N-[(5-methylfuran-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N,5,7-trimethyl-N-[(5-methylfuran-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N,5,7-trimethyl-N-[(5-methyl-2-furyl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6520237
• LogD (pH = 7.4): 1.6520278
• Log P: 1.652028
• 摩尔折射率: 94.1678 cm^3
• 极化性: 30.688313 Å^3
• 极化表面积: 63.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.1
• 极化表面积: 63.64 Å^2
• 可自由旋转的化学键: 3