4-(4-fluorophenyl)-5-methyl-2-(4-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-5-(propan-2-yl)-1H-pyrazol-1-yl)pyrimidine

• ChemBase编号: 596164
• 分子式: C26H27FN6O
• 平均质量: 458.5305832
• 单一同位素质量: 458.22303773
• SMILES: c1(C(=O)N2C(c3n(ccc3)CC2)C)c(n(c2nc(c(cn2)C)c2ccc(cc2)F)nc1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)c1nc(ncc1C)n1ncc(c1C(C)C)C(=O)N1CCn2c(C1C)ccc2
• InChI: InChI=1S/C26H27FN6O/c1-16(2)24-21(25(34)32-13-12-31-11-5-6-22(31)18(32)4)15-29-33(24)26-28-14-17(3)23(30-26)19-7-9-20(27)10-8-19/h5-11,14-16,18H,12-13H2,1-4H3
• InChIKey: QOOPZPAQAJIYGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-5-methyl-2-(4-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-5-(propan-2-yl)-1H-pyrazol-1-yl)pyrimidine
• IUPAC传统名: 4-(4-fluorophenyl)-2-(5-isopropyl-4-{1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}pyrazol-1-yl)-5-methylpyrimidine
• 别名: 2-({1-[4-(4-fluorophenyl)-5-methyl-2-pyrimidinyl]-5-isopropyl-1H-pyrazol-4-yl}carbonyl)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.081665
• LogD (pH = 7.4): 5.081672
• Log P: 5.0816727
• 摩尔折射率: 130.6643 cm^3
• 极化性: 49.534775 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.67
• LOG S: -6.89
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3