methyl 4-{4-[1-(6-fluoro-4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]piperazin-1-yl}benzoate

• ChemBase编号: 610743
• 分子式: C26H28FN5O3
• 平均质量: 477.5306232
• 单一同位素质量: 477.217618
• SMILES: c1(N2C(C(=O)N3CCN(c4ccc(C(=O)OC)cc4)CC3)CCC2)nc(c2c(n1)ccc(c2)F)C
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)C1CCCN1c1nc(C)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C26H28FN5O3/c1-17-21-16-19(27)7-10-22(21)29-26(28-17)32-11-3-4-23(32)24(33)31-14-12-30(13-15-31)20-8-5-18(6-9-20)25(34)35-2/h5-10,16,23H,3-4,11-15H2,1-2H3
• InChIKey: LZWBRSHNMNMNNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[1-(6-fluoro-4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]piperazin-1-yl}benzoate
• IUPAC传统名: methyl 4-{4-[1-(6-fluoro-4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]piperazin-1-yl}benzoate
• 别名: methyl 4-{4-[1-(6-fluoro-4-methyl-2-quinazolinyl)prolyl]-1-piperazinyl}benzoate

理论计算性质

JChem

• Acid pKa: 18.999048
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.959556
• LogD (pH = 7.4): 3.9637737
• Log P: 3.9638278
• 摩尔折射率: 131.5434 cm^3
• 极化性: 50.093132 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 0
• Log P: 3.87
• LOG S: -6.54
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4