6-fluoro-4-methyl-2-(2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}pyrrolidin-1-yl)quinazoline

• ChemBase编号: 416474
• 分子式: C23H28FN7O
• 平均质量: 437.5131232
• 单一同位素质量: 437.23393677
• SMILES: c1(N2C(C(=O)N3CCN(Cc4n(ccn4)C)CC3)CCC2)nc(c2c(n1)ccc(c2)F)C
• Canonical SMILES: Fc1ccc2c(c1)c(C)nc(n2)N1CCCC1C(=O)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C23H28FN7O/c1-16-18-14-17(24)5-6-19(18)27-23(26-16)31-8-3-4-20(31)22(32)30-12-10-29(11-13-30)15-21-25-7-9-28(21)2/h5-7,9,14,20H,3-4,8,10-13,15H2,1-2H3
• InChIKey: PTVKFVATXJQVTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-methyl-2-(2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}pyrrolidin-1-yl)quinazoline
• IUPAC传统名: 6-fluoro-4-methyl-2-(2-{4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl}pyrrolidin-1-yl)quinazoline
• 别名: 6-fluoro-4-methyl-2-[2-({4-[(1-methyl-1H-imidazol-2-yl)methyl]-1-piperazinyl}carbonyl)-1-pyrrolidinyl]quinazoline

理论计算性质

JChem

• Acid pKa: 18.999332
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3677254
• LogD (pH = 7.4): 1.951269
• Log P: 1.9720763
• 摩尔折射率: 120.8107 cm^3
• 极化性: 46.468845 Å^3
• 极化表面积: 70.39 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: 6
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.94
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4