N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 847030
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NCC(c1occc1)N(CC)CC)C
• Canonical SMILES: CCN(C(c1ccco1)CNC(=O)c1cc(C)n2c(n1)cc(n2)C)CC
• InChI: InChI=1S/C19H25N5O2/c1-5-23(6-2)16(17-8-7-9-26-17)12-20-19(25)15-11-14(4)24-18(21-15)10-13(3)22-24/h7-11,16H,5-6,12H2,1-4H3,(H,20,25)
• InChIKey: KSILLKVATKLZKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-[2-(diethylamino)-2-(2-furyl)ethyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): -0.46814743
• LogD (pH = 7.4): 1.2985263
• Log P: 2.020818
• 摩尔折射率: 111.3079 cm^3
• 极化性: 37.796272 Å^3
• 极化表面积: 75.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.152247
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 2.4
• LOG S: -3.84
• 极化表面积: 75.67 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1