N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 461825
• 分子式: C21H25FN4O
• 平均质量: 368.4478032
• 单一同位素质量: 368.20123966
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCC1(c2cc(F)ccc2)CCOCC1)C
• Canonical SMILES: Fc1cccc(c1)C1(CCOCC1)CNc1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C21H25FN4O/c1-14-11-19(26-20(24-14)15(2)16(3)25-26)23-13-21(7-9-27-10-8-21)17-5-4-6-18(22)12-17/h4-6,11-12,23H,7-10,13H2,1-3H3
• InChIKey: PMNSJZKXZUNBAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0671685
• LogD (pH = 7.4): 3.067493
• Log P: 3.067497
• 摩尔折射率: 115.4479 cm^3
• 极化性: 38.99786 Å^3
• 极化表面积: 51.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.1
• LOG S: -5.39
• 极化表面积: 51.45 Å^2
• 可自由旋转的化学键: 4