2-[5-cyclopropyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrazol-1-yl]-4-(3-fluoro-4-methoxyphenyl)pyrimidine

• ChemBase编号: 708108
• 分子式: C23H25FN6O2
• 平均质量: 436.4820032
• 单一同位素质量: 436.20230229
• SMILES: c1(c(n(c2nc(c3cc(c(cc3)OC)F)ccn2)nc1)C1CC1)C(=O)N1CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1F)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C23H25FN6O2/c1-28-9-11-29(12-10-28)22(31)17-14-26-30(21(17)15-3-4-15)23-25-8-7-19(27-23)16-5-6-20(32-2)18(24)13-16/h5-8,13-15H,3-4,9-12H2,1-2H3
• InChIKey: HLYYBKOPULGRJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-cyclopropyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrazol-1-yl]-4-(3-fluoro-4-methoxyphenyl)pyrimidine
• IUPAC传统名: 2-[5-cyclopropyl-4-(4-methylpiperazine-1-carbonyl)pyrazol-1-yl]-4-(3-fluoro-4-methoxyphenyl)pyrimidine
• 别名: 2-{5-cyclopropyl-4-[(4-methyl-1-piperazinyl)carbonyl]-1H-pyrazol-1-yl}-4-(3-fluoro-4-methoxyphenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3632072
• LogD (pH = 7.4): 2.5195181
• Log P: 2.600889
• 摩尔折射率: 119.7388 cm^3
• 极化性: 45.650616 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.68
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4